X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 21:14:45 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! dgsa.inp -- Clean up the output of dg.inp using simulated annealing X-PLOR>! Dave Schweisguth , 22 Jul 1996 X-PLOR>! Derived from nmr/dgsa.inp X-PLOR> X-PLOR>evaluate ($init_t=3000) ! Temperature for constant-temperature MD EVALUATE: symbol $INIT_T set to 3000.00 (real) X-PLOR>evaluate ($high_steps=6000) ! Number of steps at high temp EVALUATE: symbol $HIGH_STEPS set to 6000.00 (real) X-PLOR>evaluate ($high_timestep=0.002) ! Time of each MD step at high temp EVALUATE: symbol $HIGH_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($final_t=300) ! Final temperature EVALUATE: symbol $FINAL_T set to 300.000 (real) X-PLOR>evaluate ($cool_steps=7500) ! Number of steps for cooling EVALUATE: symbol $COOL_STEPS set to 7500.00 (real) X-PLOR>evaluate ($cool_timestep=0.002) ! Time of each MD step when cooling EVALUATE: symbol $COOL_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($tempstep=50) ! Degree increment for cooling EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR>set seed=@xplor.seed end ! Use 'xplor -s' ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/xplor.seed opened. SEED=107746.079589844 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 21:12:14 created by user: COOR>ATOM 1 P GUA 1 14.368 -1.252 -7.817 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.606 -2.095 -8.489 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @template.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/template.pdb opened. COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7382 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7905 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3727 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1875 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3717 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3602 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6680 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2182 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9223 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0227 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5905 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5401 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2735 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8831 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4279 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2879 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7697 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9897 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7071 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1507 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6815 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 14738 intra-atom interactions NBONDS: found 14786 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 15077 intra-atom interactions NBONDS: found 15180 intra-atom interactions NBONDS: found 15373 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =123787.668 grad(E)=314.455 E(BOND)=16678.887 E(VDW )=9906.967 | | E(CDIH)=4947.851 E(NOE )=91506.539 E(PLAN)=747.424 | ------------------------------------------------------------------------------- NBONDS: found 15497 intra-atom interactions NBONDS: found 15611 intra-atom interactions NBONDS: found 15643 intra-atom interactions NBONDS: found 15695 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64553.001 grad(E)=266.079 E(BOND)=6885.486 E(VDW )=7086.019 | | E(CDIH)=3421.387 E(NOE )=46532.428 E(PLAN)=627.682 | ------------------------------------------------------------------------------- NBONDS: found 15683 intra-atom interactions NBONDS: found 15728 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =45486.000 grad(E)=119.535 E(BOND)=2170.174 E(VDW )=5254.115 | | E(CDIH)=2819.785 E(NOE )=34814.310 E(PLAN)=427.616 | ------------------------------------------------------------------------------- NBONDS: found 15777 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =36943.349 grad(E)=85.640 E(BOND)=1496.481 E(VDW )=4285.841 | | E(CDIH)=2525.802 E(NOE )=28343.889 E(PLAN)=291.336 | ------------------------------------------------------------------------------- NBONDS: found 15818 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15801 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =31888.154 grad(E)=79.379 E(BOND)=1151.548 E(VDW )=3407.051 | | E(CDIH)=2630.615 E(NOE )=24420.557 E(PLAN)=278.382 | ------------------------------------------------------------------------------- NBONDS: found 15735 intra-atom interactions NBONDS: found 15661 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =27443.668 grad(E)=60.260 E(BOND)=842.580 E(VDW )=2657.776 | | E(CDIH)=1994.706 E(NOE )=21666.325 E(PLAN)=282.281 | ------------------------------------------------------------------------------- NBONDS: found 15483 intra-atom interactions NBONDS: found 15619 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =25229.916 grad(E)=63.873 E(BOND)=742.286 E(VDW )=2341.048 | | E(CDIH)=2079.527 E(NOE )=19770.976 E(PLAN)=296.079 | ------------------------------------------------------------------------------- NBONDS: found 15620 intra-atom interactions NBONDS: found 15545 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =23229.472 grad(E)=55.409 E(BOND)=657.861 E(VDW )=2037.682 | | E(CDIH)=1990.978 E(NOE )=18238.939 E(PLAN)=304.012 | ------------------------------------------------------------------------------- NBONDS: found 15518 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =21275.495 grad(E)=54.401 E(BOND)=586.078 E(VDW )=1837.310 | | E(CDIH)=1698.111 E(NOE )=16845.504 E(PLAN)=308.491 | ------------------------------------------------------------------------------- NBONDS: found 15343 intra-atom interactions NBONDS: found 15438 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20828.420 grad(E)=47.710 E(BOND)=521.128 E(VDW )=1752.348 | | E(CDIH)=1826.654 E(NOE )=16421.546 E(PLAN)=306.744 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =20826.938 grad(E)=47.870 E(BOND)=522.517 E(VDW )=1751.794 | | E(CDIH)=1826.450 E(NOE )=16419.437 E(PLAN)=306.740 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =20826.928 grad(E)=47.871 E(BOND)=522.526 E(VDW )=1751.791 | | E(CDIH)=1826.449 E(NOE )=16419.423 E(PLAN)=306.740 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =20826.928 grad(E)=47.871 E(BOND)=522.526 E(VDW )=1751.791 | | E(CDIH)=1826.449 E(NOE )=16419.423 E(PLAN)=306.740 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 15474 intra-atom interactions NBONDS: found 15432 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =120254.111 grad(E)=338.086 E(BOND)=13607.109 E(ANGL)=77960.616 | | E(VDW )=3164.888 E(CDIH)=3454.220 E(NOE )=21625.333 E(PLAN)=441.945 | ------------------------------------------------------------------------------- NBONDS: found 15399 intra-atom interactions NBONDS: found 15404 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =85581.942 grad(E)=228.767 E(BOND)=5748.872 E(ANGL)=42596.384 | | E(VDW )=4792.421 E(CDIH)=4112.284 E(NOE )=27847.955 E(PLAN)=484.026 | ------------------------------------------------------------------------------- NBONDS: found 15328 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =70009.370 grad(E)=124.654 E(BOND)=3707.772 E(ANGL)=30912.944 | | E(VDW )=4610.452 E(CDIH)=4328.517 E(NOE )=25937.563 E(PLAN)=512.121 | ------------------------------------------------------------------------------- NBONDS: found 15249 intra-atom interactions NBONDS: found 15149 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =61390.748 grad(E)=103.633 E(BOND)=2707.118 E(ANGL)=22613.382 | | E(VDW )=4466.226 E(CDIH)=4622.126 E(NOE )=26447.798 E(PLAN)=534.098 | ------------------------------------------------------------------------------- NBONDS: found 15037 intra-atom interactions NBONDS: found 14964 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =55651.130 grad(E)=108.840 E(BOND)=2525.571 E(ANGL)=18732.257 | | E(VDW )=3825.829 E(CDIH)=4625.226 E(NOE )=25404.408 E(PLAN)=537.840 | ------------------------------------------------------------------------------- NBONDS: found 14871 intra-atom interactions NBONDS: found 14781 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =50680.185 grad(E)=97.730 E(BOND)=2257.789 E(ANGL)=16224.991 | | E(VDW )=3530.929 E(CDIH)=4483.486 E(NOE )=23624.029 E(PLAN)=558.960 | ------------------------------------------------------------------------------- NBONDS: found 14782 intra-atom interactions NBONDS: found 14740 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =47169.883 grad(E)=61.745 E(BOND)=1919.237 E(ANGL)=14744.825 | | E(VDW )=3319.491 E(CDIH)=4251.922 E(NOE )=22354.127 E(PLAN)=580.281 | ------------------------------------------------------------------------------- NBONDS: found 14706 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =44284.109 grad(E)=65.263 E(BOND)=1931.844 E(ANGL)=13348.631 | | E(VDW )=2856.832 E(CDIH)=4046.926 E(NOE )=21489.949 E(PLAN)=609.927 | ------------------------------------------------------------------------------- NBONDS: found 14607 intra-atom interactions NBONDS: found 14532 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =42448.171 grad(E)=49.961 E(BOND)=1823.738 E(ANGL)=12255.291 | | E(VDW )=2723.418 E(CDIH)=4001.887 E(NOE )=21022.617 E(PLAN)=621.220 | ------------------------------------------------------------------------------- NBONDS: found 14410 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =40908.275 grad(E)=45.609 E(BOND)=1668.414 E(ANGL)=11332.540 | | E(VDW )=2818.381 E(CDIH)=3826.159 E(NOE )=20639.152 E(PLAN)=623.629 | ------------------------------------------------------------------------------- NBONDS: found 14285 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =39180.164 grad(E)=55.799 E(BOND)=1590.393 E(ANGL)=10703.306 | | E(VDW )=2653.853 E(CDIH)=3729.635 E(NOE )=19899.190 E(PLAN)=603.787 | ------------------------------------------------------------------------------- NBONDS: found 14241 intra-atom interactions NBONDS: found 14151 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =37167.604 grad(E)=48.559 E(BOND)=1419.889 E(ANGL)=10149.095 | | E(VDW )=2479.119 E(CDIH)=3673.814 E(NOE )=18875.868 E(PLAN)=569.818 | ------------------------------------------------------------------------------- NBONDS: found 14112 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =35684.048 grad(E)=45.045 E(BOND)=1283.486 E(ANGL)=9771.439 | | E(VDW )=2349.284 E(CDIH)=3617.752 E(NOE )=18120.710 E(PLAN)=541.377 | ------------------------------------------------------------------------------- NBONDS: found 14063 intra-atom interactions NBONDS: found 13967 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =34580.464 grad(E)=40.120 E(BOND)=1240.981 E(ANGL)=9335.157 | | E(VDW )=2194.010 E(CDIH)=3532.465 E(NOE )=17746.168 E(PLAN)=531.682 | ------------------------------------------------------------------------------- NBONDS: found 13860 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33746.592 grad(E)=31.750 E(BOND)=1161.526 E(ANGL)=9357.132 | | E(VDW )=2043.369 E(CDIH)=3424.856 E(NOE )=17245.714 E(PLAN)=513.994 | ------------------------------------------------------------------------------- NBONDS: found 13765 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33261.688 grad(E)=20.776 E(BOND)=1127.805 E(ANGL)=9442.613 | | E(VDW )=1905.891 E(CDIH)=3379.349 E(NOE )=16909.779 E(PLAN)=496.251 | ------------------------------------------------------------------------------- NBONDS: found 13659 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32587.185 grad(E)=33.313 E(BOND)=1143.330 E(ANGL)=9275.899 | | E(VDW )=1776.705 E(CDIH)=3346.109 E(NOE )=16562.769 E(PLAN)=482.373 | ------------------------------------------------------------------------------- NBONDS: found 13616 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31474.630 grad(E)=36.187 E(BOND)=1159.504 E(ANGL)=8261.252 | | E(VDW )=1702.042 E(CDIH)=3276.203 E(NOE )=16601.730 E(PLAN)=473.900 | ------------------------------------------------------------------------------- NBONDS: found 13574 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31009.611 grad(E)=29.724 E(BOND)=1009.760 E(ANGL)=7960.229 | | E(VDW )=1626.535 E(CDIH)=3219.522 E(NOE )=16722.454 E(PLAN)=471.110 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30602.690 grad(E)=24.419 E(BOND)=1077.332 E(ANGL)=8023.645 | | E(VDW )=1497.604 E(CDIH)=3194.031 E(NOE )=16344.285 E(PLAN)=465.794 | ------------------------------------------------------------------------------- NBONDS: found 13449 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =30285.153 grad(E)=20.332 E(BOND)=1047.518 E(ANGL)=7927.724 | | E(VDW )=1397.151 E(CDIH)=3188.451 E(NOE )=16264.674 E(PLAN)=459.636 | ------------------------------------------------------------------------------- NBONDS: found 13372 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =30010.191 grad(E)=22.257 E(BOND)=1076.201 E(ANGL)=7843.566 | | E(VDW )=1279.425 E(CDIH)=3187.676 E(NOE )=16166.272 E(PLAN)=457.050 | ------------------------------------------------------------------------------- NBONDS: found 13256 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =29774.003 grad(E)=17.681 E(BOND)=1013.189 E(ANGL)=7792.407 | | E(VDW )=1268.801 E(CDIH)=3187.842 E(NOE )=16049.115 E(PLAN)=462.650 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =29504.367 grad(E)=22.683 E(BOND)=1059.786 E(ANGL)=7782.589 | | E(VDW )=1223.667 E(CDIH)=3183.636 E(NOE )=15795.206 E(PLAN)=459.483 | ------------------------------------------------------------------------------- NBONDS: found 13150 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =29161.822 grad(E)=28.113 E(BOND)=1048.527 E(ANGL)=7686.290 | | E(VDW )=1224.141 E(CDIH)=3182.261 E(NOE )=15567.546 E(PLAN)=453.057 | ------------------------------------------------------------------------------- NBONDS: found 13084 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =28864.414 grad(E)=21.799 E(BOND)=1014.156 E(ANGL)=7616.657 | | E(VDW )=1216.202 E(CDIH)=3177.729 E(NOE )=15390.337 E(PLAN)=449.334 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =28596.133 grad(E)=19.842 E(BOND)=1032.946 E(ANGL)=7549.441 | | E(VDW )=1157.147 E(CDIH)=3176.609 E(NOE )=15232.735 E(PLAN)=447.255 | ------------------------------------------------------------------------------- NBONDS: found 13013 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28359.016 grad(E)=18.609 E(BOND)=1038.832 E(ANGL)=7452.836 | | E(VDW )=1096.549 E(CDIH)=3178.472 E(NOE )=15148.532 E(PLAN)=443.794 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28156.163 grad(E)=16.340 E(BOND)=1036.642 E(ANGL)=7349.463 | | E(VDW )=1042.145 E(CDIH)=3202.777 E(NOE )=15088.459 E(PLAN)=436.677 | ------------------------------------------------------------------------------- NBONDS: found 12920 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =27945.071 grad(E)=20.584 E(BOND)=1027.955 E(ANGL)=7301.679 | | E(VDW )=994.814 E(CDIH)=3194.996 E(NOE )=14995.999 E(PLAN)=429.630 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 699711888. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : -0.04821 0.38256 -0.13023 ang. mom. [amu A/ps] : -45572.74654-163769.20914 -42935.84625 kin. ener. [Kcal/mol] : 13.40056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12891 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38988.874 E(kin)=6222.082 temperature=3083.303 | | Etotal =32766.792 grad(E)=88.556 E(BOND)=102.795 E(ANGL)=730.168 | | E(DIHE)=0.000 E(IMPR)=12318.391 E(VDW )=994.814 E(CDIH)=3194.996 | | E(NOE )=14995.999 E(PLAN)=429.630 | ------------------------------------------------------------------------------- NBONDS: found 12902 intra-atom interactions NBONDS: found 12837 intra-atom interactions NBONDS: found 12813 intra-atom interactions NBONDS: found 12793 intra-atom interactions NBONDS: found 12754 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12717 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12704 intra-atom interactions NBONDS: found 12697 intra-atom interactions NBONDS: found 12760 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34760.513 E(kin)=6733.874 temperature=3336.917 | | Etotal =28026.639 grad(E)=72.534 E(BOND)=2910.019 E(ANGL)=5888.862 | | E(DIHE)=0.000 E(IMPR)=6668.187 E(VDW )=425.818 E(CDIH)=1840.497 | | E(NOE )=10018.573 E(PLAN)=274.683 | ------------------------------------------------------------------------------- NBONDS: found 12798 intra-atom interactions NBONDS: found 12747 intra-atom interactions NBONDS: found 12693 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12626 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12664 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12634 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31986.083 E(kin)=6701.290 temperature=3320.771 | | Etotal =25284.793 grad(E)=67.043 E(BOND)=2644.563 E(ANGL)=5055.749 | | E(DIHE)=0.000 E(IMPR)=6091.151 E(VDW )=466.543 E(CDIH)=1965.231 | | E(NOE )=8729.800 E(PLAN)=331.756 | ------------------------------------------------------------------------------- NBONDS: found 12679 intra-atom interactions NBONDS: found 12690 intra-atom interactions NBONDS: found 12659 intra-atom interactions NBONDS: found 12661 intra-atom interactions NBONDS: found 12651 intra-atom interactions NBONDS: found 12671 intra-atom interactions NBONDS: found 12659 intra-atom interactions NBONDS: found 12603 intra-atom interactions NBONDS: found 12567 intra-atom interactions NBONDS: found 12549 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30372.133 E(kin)=6169.000 temperature=3056.999 | | Etotal =24203.133 grad(E)=68.594 E(BOND)=2523.921 E(ANGL)=4400.239 | | E(DIHE)=0.000 E(IMPR)=5912.180 E(VDW )=380.702 E(CDIH)=1696.771 | | E(NOE )=9013.461 E(PLAN)=275.858 | ------------------------------------------------------------------------------- NBONDS: found 12535 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12472 intra-atom interactions NBONDS: found 12407 intra-atom interactions NBONDS: found 12390 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12336 intra-atom interactions NBONDS: found 12379 intra-atom interactions NBONDS: found 12343 intra-atom interactions NBONDS: found 12351 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29555.211 E(kin)=6230.787 temperature=3087.617 | | Etotal =23324.424 grad(E)=65.030 E(BOND)=2304.364 E(ANGL)=4827.271 | | E(DIHE)=0.000 E(IMPR)=5627.953 E(VDW )=429.980 E(CDIH)=1465.062 | | E(NOE )=8449.140 E(PLAN)=220.654 | ------------------------------------------------------------------------------- NBONDS: found 12346 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12280 intra-atom interactions NBONDS: found 12275 intra-atom interactions NBONDS: found 12215 intra-atom interactions NBONDS: found 12232 intra-atom interactions NBONDS: found 12282 intra-atom interactions NBONDS: found 12317 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12306 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29308.171 E(kin)=6194.675 temperature=3069.721 | | Etotal =23113.497 grad(E)=67.764 E(BOND)=2457.543 E(ANGL)=5139.922 | | E(DIHE)=0.000 E(IMPR)=4828.221 E(VDW )=315.334 E(CDIH)=1573.115 | | E(NOE )=8470.033 E(PLAN)=329.330 | ------------------------------------------------------------------------------- NBONDS: found 12341 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12364 intra-atom interactions NBONDS: found 12322 intra-atom interactions NBONDS: found 12289 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12329 intra-atom interactions NBONDS: found 12301 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28946.295 E(kin)=6030.280 temperature=2988.257 | | Etotal =22916.014 grad(E)=68.162 E(BOND)=2442.591 E(ANGL)=5175.113 | | E(DIHE)=0.000 E(IMPR)=4908.786 E(VDW )=453.968 E(CDIH)=1391.908 | | E(NOE )=8324.453 E(PLAN)=219.195 | ------------------------------------------------------------------------------- NBONDS: found 12382 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12378 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12351 intra-atom interactions NBONDS: found 12352 intra-atom interactions NBONDS: found 12381 intra-atom interactions NBONDS: found 12318 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28471.302 E(kin)=6209.208 temperature=3076.923 | | Etotal =22262.094 grad(E)=66.124 E(BOND)=2464.307 E(ANGL)=4640.365 | | E(DIHE)=0.000 E(IMPR)=4817.199 E(VDW )=321.625 E(CDIH)=1473.977 | | E(NOE )=8293.913 E(PLAN)=250.708 | ------------------------------------------------------------------------------- NBONDS: found 12341 intra-atom interactions NBONDS: found 12354 intra-atom interactions NBONDS: found 12392 intra-atom interactions NBONDS: found 12380 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12396 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40204.138 E(kin)=6028.893 temperature=2987.569 | | Etotal =34175.245 grad(E)=122.180 E(BOND)=5150.094 E(ANGL)=9417.629 | | E(DIHE)=0.000 E(IMPR)=9334.914 E(VDW )=305.367 E(CDIH)=1408.073 | | E(NOE )=8296.770 E(PLAN)=262.398 | ------------------------------------------------------------------------------- NBONDS: found 12464 intra-atom interactions NBONDS: found 12539 intra-atom interactions NBONDS: found 12522 intra-atom interactions NBONDS: found 12532 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12526 intra-atom interactions NBONDS: found 12489 intra-atom interactions NBONDS: found 12422 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36466.670 E(kin)=6414.158 temperature=3178.484 | | Etotal =30052.512 grad(E)=94.531 E(BOND)=3088.621 E(ANGL)=6889.208 | | E(DIHE)=0.000 E(IMPR)=7993.140 E(VDW )=492.429 E(CDIH)=1843.294 | | E(NOE )=9425.042 E(PLAN)=320.779 | ------------------------------------------------------------------------------- NBONDS: found 12382 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12304 intra-atom interactions NBONDS: found 12279 intra-atom interactions NBONDS: found 12270 intra-atom interactions NBONDS: found 12274 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12286 intra-atom interactions NBONDS: found 12323 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35481.625 E(kin)=6049.661 temperature=2997.861 | | Etotal =29431.964 grad(E)=88.984 E(BOND)=2865.823 E(ANGL)=6419.590 | | E(DIHE)=0.000 E(IMPR)=7819.168 E(VDW )=536.350 E(CDIH)=1681.618 | | E(NOE )=9816.822 E(PLAN)=292.593 | ------------------------------------------------------------------------------- NBONDS: found 12403 intra-atom interactions NBONDS: found 12458 intra-atom interactions NBONDS: found 12463 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12526 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12649 intra-atom interactions NBONDS: found 12621 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35125.149 E(kin)=6205.182 temperature=3074.928 | | Etotal =28919.967 grad(E)=86.908 E(BOND)=2938.186 E(ANGL)=6477.200 | | E(DIHE)=0.000 E(IMPR)=7026.181 E(VDW )=488.379 E(CDIH)=2084.726 | | E(NOE )=9618.048 E(PLAN)=287.246 | ------------------------------------------------------------------------------- NBONDS: found 12631 intra-atom interactions NBONDS: found 12571 intra-atom interactions NBONDS: found 12620 intra-atom interactions NBONDS: found 12629 intra-atom interactions NBONDS: found 12684 intra-atom interactions NBONDS: found 12629 intra-atom interactions NBONDS: found 12687 intra-atom interactions NBONDS: found 12706 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=34873.909 E(kin)=6051.180 temperature=2998.614 | | Etotal =28822.728 grad(E)=89.315 E(BOND)=2806.734 E(ANGL)=6586.598 | | E(DIHE)=0.000 E(IMPR)=6916.274 E(VDW )=484.038 E(CDIH)=2041.327 | | E(NOE )=9699.206 E(PLAN)=288.551 | ------------------------------------------------------------------------------- NBONDS: found 12716 intra-atom interactions NBONDS: found 12736 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12842 intra-atom interactions NBONDS: found 12892 intra-atom interactions NBONDS: found 12918 intra-atom interactions NBONDS: found 12947 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=34633.438 E(kin)=5972.114 temperature=2959.433 | | Etotal =28661.325 grad(E)=91.022 E(BOND)=2886.589 E(ANGL)=6493.389 | | E(DIHE)=0.000 E(IMPR)=6512.629 E(VDW )=552.538 E(CDIH)=1967.203 | | E(NOE )=9998.096 E(PLAN)=250.881 | ------------------------------------------------------------------------------- NBONDS: found 12957 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 13009 intra-atom interactions NBONDS: found 13023 intra-atom interactions NBONDS: found 12990 intra-atom interactions NBONDS: found 13005 intra-atom interactions NBONDS: found 13054 intra-atom interactions NBONDS: found 13042 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34302.355 E(kin)=6304.317 temperature=3124.054 | | Etotal =27998.038 grad(E)=89.656 E(BOND)=2671.268 E(ANGL)=6469.172 | | E(DIHE)=0.000 E(IMPR)=6383.682 E(VDW )=734.361 E(CDIH)=2121.002 | | E(NOE )=9299.940 E(PLAN)=318.613 | ------------------------------------------------------------------------------- NBONDS: found 13062 intra-atom interactions NBONDS: found 13049 intra-atom interactions NBONDS: found 13015 intra-atom interactions NBONDS: found 13019 intra-atom interactions NBONDS: found 12998 intra-atom interactions NBONDS: found 12978 intra-atom interactions NBONDS: found 12996 intra-atom interactions NBONDS: found 13079 intra-atom interactions NBONDS: found 13116 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33792.858 E(kin)=5957.267 temperature=2952.076 | | Etotal =27835.591 grad(E)=87.787 E(BOND)=2602.951 E(ANGL)=6909.147 | | E(DIHE)=0.000 E(IMPR)=6064.335 E(VDW )=608.653 E(CDIH)=1811.390 | | E(NOE )=9489.124 E(PLAN)=349.991 | ------------------------------------------------------------------------------- NBONDS: found 13121 intra-atom interactions NBONDS: found 13127 intra-atom interactions NBONDS: found 13145 intra-atom interactions NBONDS: found 13162 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 13160 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40392.469 E(kin)=6125.841 temperature=3035.611 | | Etotal =34266.628 grad(E)=102.267 E(BOND)=2500.126 E(ANGL)=6280.934 | | E(DIHE)=0.000 E(IMPR)=13592.171 E(VDW )=407.306 E(CDIH)=1850.833 | | E(NOE )=9284.919 E(PLAN)=350.338 | ------------------------------------------------------------------------------- NBONDS: found 13198 intra-atom interactions NBONDS: found 13249 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13365 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13414 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13589 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13980 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35588.447 E(kin)=7443.860 temperature=3688.745 | | Etotal =28144.588 grad(E)=93.271 E(BOND)=3186.935 E(ANGL)=8344.007 | | E(DIHE)=0.000 E(IMPR)=3104.887 E(VDW )=521.758 E(CDIH)=2181.723 | | E(NOE )=10425.117 E(PLAN)=380.159 | ------------------------------------------------------------------------------- NBONDS: found 14054 intra-atom interactions NBONDS: found 14165 intra-atom interactions NBONDS: found 14275 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14348 intra-atom interactions NBONDS: found 14388 intra-atom interactions NBONDS: found 14442 intra-atom interactions NBONDS: found 14464 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14505 intra-atom interactions NBONDS: found 14552 intra-atom interactions NBONDS: found 14583 intra-atom interactions NBONDS: found 14617 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31813.970 E(kin)=6682.292 temperature=3311.356 | | Etotal =25131.678 grad(E)=92.573 E(BOND)=3037.669 E(ANGL)=6743.521 | | E(DIHE)=0.000 E(IMPR)=2237.688 E(VDW )=600.723 E(CDIH)=2037.210 | | E(NOE )=10058.359 E(PLAN)=416.509 | ------------------------------------------------------------------------------- NBONDS: found 14634 intra-atom interactions NBONDS: found 14609 intra-atom interactions NBONDS: found 14632 intra-atom interactions NBONDS: found 14627 intra-atom interactions NBONDS: found 14647 intra-atom interactions NBONDS: found 14645 intra-atom interactions NBONDS: found 14699 intra-atom interactions NBONDS: found 14728 intra-atom interactions NBONDS: found 14822 intra-atom interactions NBONDS: found 14850 intra-atom interactions NBONDS: found 14939 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30172.352 E(kin)=6590.953 temperature=3266.094 | | Etotal =23581.400 grad(E)=92.411 E(BOND)=2923.305 E(ANGL)=6569.609 | | E(DIHE)=0.000 E(IMPR)=1706.819 E(VDW )=612.353 E(CDIH)=1729.734 | | E(NOE )=9684.301 E(PLAN)=355.279 | ------------------------------------------------------------------------------- NBONDS: found 15001 intra-atom interactions NBONDS: found 15019 intra-atom interactions NBONDS: found 15057 intra-atom interactions NBONDS: found 15065 intra-atom interactions NBONDS: found 15117 intra-atom interactions NBONDS: found 15192 intra-atom interactions NBONDS: found 15214 intra-atom interactions NBONDS: found 15313 intra-atom interactions NBONDS: found 15330 intra-atom interactions NBONDS: found 15329 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29558.933 E(kin)=6764.731 temperature=3352.208 | | Etotal =22794.201 grad(E)=96.565 E(BOND)=2643.688 E(ANGL)=6073.337 | | E(DIHE)=0.000 E(IMPR)=1695.359 E(VDW )=585.320 E(CDIH)=1764.683 | | E(NOE )=9742.811 E(PLAN)=289.004 | ------------------------------------------------------------------------------- NBONDS: found 15373 intra-atom interactions NBONDS: found 15390 intra-atom interactions NBONDS: found 15430 intra-atom interactions NBONDS: found 15426 intra-atom interactions NBONDS: found 15431 intra-atom interactions NBONDS: found 15414 intra-atom interactions NBONDS: found 15374 intra-atom interactions NBONDS: found 15331 intra-atom interactions NBONDS: found 15296 intra-atom interactions NBONDS: found 15280 intra-atom interactions NBONDS: found 15253 intra-atom interactions NBONDS: found 15267 intra-atom interactions NBONDS: found 15268 intra-atom interactions NBONDS: found 15311 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29634.106 E(kin)=6783.738 temperature=3361.627 | | Etotal =22850.368 grad(E)=99.425 E(BOND)=3099.579 E(ANGL)=6164.404 | | E(DIHE)=0.000 E(IMPR)=1542.008 E(VDW )=577.553 E(CDIH)=1588.044 | | E(NOE )=9574.947 E(PLAN)=303.834 | ------------------------------------------------------------------------------- NBONDS: found 15311 intra-atom interactions NBONDS: found 15309 intra-atom interactions NBONDS: found 15295 intra-atom interactions NBONDS: found 15302 intra-atom interactions NBONDS: found 15337 intra-atom interactions NBONDS: found 15359 intra-atom interactions NBONDS: found 15372 intra-atom interactions NBONDS: found 15405 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15471 intra-atom interactions NBONDS: found 15503 intra-atom interactions NBONDS: found 15544 intra-atom interactions NBONDS: found 15540 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28321.155 E(kin)=6555.503 temperature=3248.527 | | Etotal =21765.653 grad(E)=99.652 E(BOND)=2610.372 E(ANGL)=6250.139 | | E(DIHE)=0.000 E(IMPR)=1298.348 E(VDW )=572.654 E(CDIH)=1690.990 | | E(NOE )=9045.143 E(PLAN)=298.006 | ------------------------------------------------------------------------------- NBONDS: found 15556 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15578 intra-atom interactions NBONDS: found 15612 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15589 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15564 intra-atom interactions NBONDS: found 15544 intra-atom interactions NBONDS: found 15525 intra-atom interactions NBONDS: found 15540 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27751.876 E(kin)=6140.606 temperature=3042.928 | | Etotal =21611.270 grad(E)=99.754 E(BOND)=3094.702 E(ANGL)=5493.503 | | E(DIHE)=0.000 E(IMPR)=1610.845 E(VDW )=575.105 E(CDIH)=1868.867 | | E(NOE )=8710.797 E(PLAN)=257.451 | ------------------------------------------------------------------------------- NBONDS: found 15558 intra-atom interactions NBONDS: found 15531 intra-atom interactions NBONDS: found 15531 intra-atom interactions NBONDS: found 15520 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15545 intra-atom interactions NBONDS: found 15552 intra-atom interactions NBONDS: found 15503 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14209 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38106.703 E(kin)=6640.843 temperature=3290.816 | | Etotal =31465.860 grad(E)=210.831 E(BOND)=5368.926 E(ANGL)=10882.807 | | E(DIHE)=0.000 E(IMPR)=3880.971 E(VDW )=117.926 E(CDIH)=1829.772 | | E(NOE )=9116.877 E(PLAN)=268.582 | ------------------------------------------------------------------------------- NBONDS: found 14202 intra-atom interactions NBONDS: found 14193 intra-atom interactions NBONDS: found 14178 intra-atom interactions NBONDS: found 14210 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14267 intra-atom interactions NBONDS: found 14355 intra-atom interactions NBONDS: found 14375 intra-atom interactions NBONDS: found 14478 intra-atom interactions NBONDS: found 14481 intra-atom interactions NBONDS: found 14482 intra-atom interactions NBONDS: found 14579 intra-atom interactions NBONDS: found 14630 intra-atom interactions NBONDS: found 14674 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31848.317 E(kin)=6616.814 temperature=3278.909 | | Etotal =25231.504 grad(E)=157.154 E(BOND)=3074.750 E(ANGL)=7735.018 | | E(DIHE)=0.000 E(IMPR)=1542.541 E(VDW )=124.398 E(CDIH)=1875.277 | | E(NOE )=10518.944 E(PLAN)=360.577 | ------------------------------------------------------------------------------- NBONDS: found 14694 intra-atom interactions NBONDS: found 14705 intra-atom interactions NBONDS: found 14728 intra-atom interactions NBONDS: found 14738 intra-atom interactions NBONDS: found 14785 intra-atom interactions NBONDS: found 14848 intra-atom interactions NBONDS: found 14878 intra-atom interactions NBONDS: found 14907 intra-atom interactions NBONDS: found 15019 intra-atom interactions NBONDS: found 15047 intra-atom interactions NBONDS: found 15031 intra-atom interactions NBONDS: found 15099 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30548.910 E(kin)=6272.892 temperature=3108.482 | | Etotal =24276.018 grad(E)=147.911 E(BOND)=2819.640 E(ANGL)=7481.012 | | E(DIHE)=0.000 E(IMPR)=1808.696 E(VDW )=133.754 E(CDIH)=1660.618 | | E(NOE )=10058.532 E(PLAN)=313.767 | ------------------------------------------------------------------------------- NBONDS: found 15115 intra-atom interactions NBONDS: found 15151 intra-atom interactions NBONDS: found 15189 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15165 intra-atom interactions NBONDS: found 15184 intra-atom interactions NBONDS: found 15204 intra-atom interactions NBONDS: found 15243 intra-atom interactions NBONDS: found 15301 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29811.664 E(kin)=6297.925 temperature=3120.887 | | Etotal =23513.739 grad(E)=139.346 E(BOND)=2559.347 E(ANGL)=7161.455 | | E(DIHE)=0.000 E(IMPR)=1449.782 E(VDW )=140.103 E(CDIH)=1590.930 | | E(NOE )=10315.677 E(PLAN)=296.444 | ------------------------------------------------------------------------------- NBONDS: found 15357 intra-atom interactions NBONDS: found 15470 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15664 intra-atom interactions NBONDS: found 15696 intra-atom interactions NBONDS: found 15720 intra-atom interactions NBONDS: found 15906 intra-atom interactions NBONDS: found 15872 intra-atom interactions NBONDS: found 15879 intra-atom interactions NBONDS: found 15870 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29318.302 E(kin)=6179.287 temperature=3062.096 | | Etotal =23139.015 grad(E)=133.638 E(BOND)=2730.472 E(ANGL)=7147.089 | | E(DIHE)=0.000 E(IMPR)=1413.213 E(VDW )=142.861 E(CDIH)=1547.148 | | E(NOE )=9875.170 E(PLAN)=283.062 | ------------------------------------------------------------------------------- NBONDS: found 15905 intra-atom interactions NBONDS: found 15925 intra-atom interactions NBONDS: found 15909 intra-atom interactions NBONDS: found 15894 intra-atom interactions NBONDS: found 15877 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15780 intra-atom interactions NBONDS: found 15798 intra-atom interactions NBONDS: found 15814 intra-atom interactions NBONDS: found 15750 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29531.367 E(kin)=5751.378 temperature=2850.049 | | Etotal =23779.989 grad(E)=136.349 E(BOND)=2609.258 E(ANGL)=7172.541 | | E(DIHE)=0.000 E(IMPR)=1413.780 E(VDW )=143.224 E(CDIH)=1571.631 | | E(NOE )=10525.693 E(PLAN)=343.860 | ------------------------------------------------------------------------------- NBONDS: found 15775 intra-atom interactions NBONDS: found 15876 intra-atom interactions NBONDS: found 15928 intra-atom interactions NBONDS: found 15931 intra-atom interactions NBONDS: found 15996 intra-atom interactions NBONDS: found 16066 intra-atom interactions NBONDS: found 16144 intra-atom interactions NBONDS: found 16261 intra-atom interactions NBONDS: found 16277 intra-atom interactions NBONDS: found 16371 intra-atom interactions NBONDS: found 16418 intra-atom interactions NBONDS: found 16420 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29763.966 E(kin)=5853.958 temperature=2900.882 | | Etotal =23910.008 grad(E)=151.036 E(BOND)=2966.390 E(ANGL)=6694.777 | | E(DIHE)=0.000 E(IMPR)=1941.251 E(VDW )=151.197 E(CDIH)=1562.381 | | E(NOE )=10201.420 E(PLAN)=392.592 | ------------------------------------------------------------------------------- NBONDS: found 16462 intra-atom interactions NBONDS: found 16643 intra-atom interactions NBONDS: found 16811 intra-atom interactions NBONDS: found 16964 intra-atom interactions NBONDS: found 17026 intra-atom interactions NBONDS: found 17069 intra-atom interactions NBONDS: found 17083 intra-atom interactions NBONDS: found 17083 intra-atom interactions NBONDS: found 17113 intra-atom interactions NBONDS: found 17155 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29559.495 E(kin)=6035.074 temperature=2990.633 | | Etotal =23524.421 grad(E)=144.772 E(BOND)=3159.347 E(ANGL)=6563.438 | | E(DIHE)=0.000 E(IMPR)=1794.541 E(VDW )=165.969 E(CDIH)=1622.212 | | E(NOE )=9884.322 E(PLAN)=334.591 | ------------------------------------------------------------------------------- NBONDS: found 17191 intra-atom interactions NBONDS: found 17238 intra-atom interactions NBONDS: found 17296 intra-atom interactions NBONDS: found 17351 intra-atom interactions NBONDS: found 17446 intra-atom interactions NBONDS: found 17467 intra-atom interactions NBONDS: found 17425 intra-atom interactions NBONDS: found 17401 intra-atom interactions NBONDS: found 17530 intra-atom interactions NBONDS: found 17617 intra-atom interactions NBONDS: found 17643 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29602.862 E(kin)=6206.208 temperature=3075.437 | | Etotal =23396.654 grad(E)=134.214 E(BOND)=2827.277 E(ANGL)=6554.859 | | E(DIHE)=0.000 E(IMPR)=1906.706 E(VDW )=174.003 E(CDIH)=1541.127 | | E(NOE )=9973.857 E(PLAN)=418.824 | ------------------------------------------------------------------------------- NBONDS: found 17672 intra-atom interactions NBONDS: found 17766 intra-atom interactions NBONDS: found 17736 intra-atom interactions NBONDS: found 17789 intra-atom interactions NBONDS: found 17671 intra-atom interactions NBONDS: found 17744 intra-atom interactions NBONDS: found 17823 intra-atom interactions NBONDS: found 17844 intra-atom interactions NBONDS: found 17874 intra-atom interactions NBONDS: found 17932 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=29401.747 E(kin)=5741.522 temperature=2845.165 | | Etotal =23660.224 grad(E)=137.447 E(BOND)=2932.273 E(ANGL)=6281.555 | | E(DIHE)=0.000 E(IMPR)=1601.823 E(VDW )=182.790 E(CDIH)=1431.551 | | E(NOE )=10802.002 E(PLAN)=428.230 | ------------------------------------------------------------------------------- NBONDS: found 17984 intra-atom interactions NBONDS: found 18022 intra-atom interactions NBONDS: found 18084 intra-atom interactions NBONDS: found 18193 intra-atom interactions NBONDS: found 18194 intra-atom interactions NBONDS: found 18269 intra-atom interactions NBONDS: found 18375 intra-atom interactions NBONDS: found 18398 intra-atom interactions NBONDS: found 18416 intra-atom interactions NBONDS: found 18420 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29270.226 E(kin)=6435.622 temperature=3189.121 | | Etotal =22834.603 grad(E)=124.322 E(BOND)=2695.678 E(ANGL)=6465.651 | | E(DIHE)=0.000 E(IMPR)=2028.056 E(VDW )=185.026 E(CDIH)=1349.938 | | E(NOE )=9714.706 E(PLAN)=395.548 | ------------------------------------------------------------------------------- NBONDS: found 18511 intra-atom interactions NBONDS: found 18646 intra-atom interactions NBONDS: found 18664 intra-atom interactions NBONDS: found 18648 intra-atom interactions NBONDS: found 18671 intra-atom interactions NBONDS: found 18717 intra-atom interactions NBONDS: found 18801 intra-atom interactions NBONDS: found 18922 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29242.240 E(kin)=5704.014 temperature=2826.579 | | Etotal =23538.226 grad(E)=138.772 E(BOND)=2854.426 E(ANGL)=6350.823 | | E(DIHE)=0.000 E(IMPR)=1922.314 E(VDW )=192.872 E(CDIH)=1432.739 | | E(NOE )=10415.083 E(PLAN)=369.968 | ------------------------------------------------------------------------------- NBONDS: found 19049 intra-atom interactions NBONDS: found 19110 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19138 intra-atom interactions NBONDS: found 19124 intra-atom interactions NBONDS: found 19122 intra-atom interactions NBONDS: found 19138 intra-atom interactions NBONDS: found 19210 intra-atom interactions NBONDS: found 19266 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29231.571 E(kin)=5777.203 temperature=2862.847 | | Etotal =23454.368 grad(E)=134.819 E(BOND)=2702.370 E(ANGL)=6588.109 | | E(DIHE)=0.000 E(IMPR)=1843.186 E(VDW )=200.863 E(CDIH)=1421.901 | | E(NOE )=10237.083 E(PLAN)=460.855 | ------------------------------------------------------------------------------- NBONDS: found 19390 intra-atom interactions NBONDS: found 19380 intra-atom interactions NBONDS: found 19450 intra-atom interactions NBONDS: found 19514 intra-atom interactions NBONDS: found 19542 intra-atom interactions NBONDS: found 19588 intra-atom interactions NBONDS: found 19682 intra-atom interactions NBONDS: found 19787 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29406.834 E(kin)=6183.198 temperature=3064.034 | | Etotal =23223.637 grad(E)=125.470 E(BOND)=2645.222 E(ANGL)=6305.470 | | E(DIHE)=0.000 E(IMPR)=1768.428 E(VDW )=207.145 E(CDIH)=1454.729 | | E(NOE )=10416.041 E(PLAN)=426.601 | ------------------------------------------------------------------------------- NBONDS: found 19856 intra-atom interactions NBONDS: found 19899 intra-atom interactions NBONDS: found 20007 intra-atom interactions NBONDS: found 20093 intra-atom interactions NBONDS: found 20138 intra-atom interactions NBONDS: found 20199 intra-atom interactions NBONDS: found 20177 intra-atom interactions NBONDS: found 20192 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=29322.523 E(kin)=6104.977 temperature=3025.273 | | Etotal =23217.545 grad(E)=129.395 E(BOND)=2552.703 E(ANGL)=6189.188 | | E(DIHE)=0.000 E(IMPR)=1814.179 E(VDW )=212.686 E(CDIH)=1560.284 | | E(NOE )=10459.246 E(PLAN)=429.259 | ------------------------------------------------------------------------------- NBONDS: found 20159 intra-atom interactions NBONDS: found 20108 intra-atom interactions NBONDS: found 20111 intra-atom interactions NBONDS: found 20128 intra-atom interactions NBONDS: found 20084 intra-atom interactions NBONDS: found 20070 intra-atom interactions NBONDS: found 20030 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=29419.988 E(kin)=6047.612 temperature=2996.846 | | Etotal =23372.376 grad(E)=133.264 E(BOND)=3029.828 E(ANGL)=6389.103 | | E(DIHE)=0.000 E(IMPR)=1885.648 E(VDW )=207.332 E(CDIH)=1525.719 | | E(NOE )=9967.717 E(PLAN)=367.029 | ------------------------------------------------------------------------------- NBONDS: found 20047 intra-atom interactions NBONDS: found 20173 intra-atom interactions NBONDS: found 20196 intra-atom interactions NBONDS: found 20332 intra-atom interactions NBONDS: found 20452 intra-atom interactions NBONDS: found 20562 intra-atom interactions NBONDS: found 20627 intra-atom interactions NBONDS: found 20724 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29351.898 E(kin)=6002.142 temperature=2974.314 | | Etotal =23349.756 grad(E)=131.976 E(BOND)=2831.538 E(ANGL)=6129.280 | | E(DIHE)=0.000 E(IMPR)=1722.794 E(VDW )=221.404 E(CDIH)=1528.482 | | E(NOE )=10575.815 E(PLAN)=340.443 | ------------------------------------------------------------------------------- NBONDS: found 20784 intra-atom interactions NBONDS: found 20935 intra-atom interactions NBONDS: found 20960 intra-atom interactions NBONDS: found 20964 intra-atom interactions NBONDS: found 20878 intra-atom interactions NBONDS: found 20875 intra-atom interactions NBONDS: found 20727 intra-atom interactions NBONDS: found 20644 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29555.604 E(kin)=6332.330 temperature=3137.936 | | Etotal =23223.274 grad(E)=135.588 E(BOND)=2987.046 E(ANGL)=6428.524 | | E(DIHE)=0.000 E(IMPR)=1874.809 E(VDW )=218.716 E(CDIH)=1433.873 | | E(NOE )=9906.897 E(PLAN)=373.409 | ------------------------------------------------------------------------------- NBONDS: found 20570 intra-atom interactions NBONDS: found 20478 intra-atom interactions NBONDS: found 20508 intra-atom interactions NBONDS: found 20506 intra-atom interactions NBONDS: found 20537 intra-atom interactions NBONDS: found 20595 intra-atom interactions NBONDS: found 20602 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29219.922 E(kin)=6312.233 temperature=3127.976 | | Etotal =22907.689 grad(E)=130.666 E(BOND)=2770.692 E(ANGL)=6107.549 | | E(DIHE)=0.000 E(IMPR)=1841.481 E(VDW )=214.065 E(CDIH)=1513.021 | | E(NOE )=10029.546 E(PLAN)=431.335 | ------------------------------------------------------------------------------- NBONDS: found 20670 intra-atom interactions NBONDS: found 20654 intra-atom interactions NBONDS: found 20675 intra-atom interactions NBONDS: found 20706 intra-atom interactions NBONDS: found 20745 intra-atom interactions NBONDS: found 20666 intra-atom interactions NBONDS: found 20549 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29395.625 E(kin)=6227.646 temperature=3086.060 | | Etotal =23167.978 grad(E)=138.270 E(BOND)=2970.167 E(ANGL)=6182.251 | | E(DIHE)=0.000 E(IMPR)=1995.250 E(VDW )=213.156 E(CDIH)=1551.514 | | E(NOE )=9849.955 E(PLAN)=405.685 | ------------------------------------------------------------------------------- NBONDS: found 20400 intra-atom interactions NBONDS: found 20358 intra-atom interactions NBONDS: found 20286 intra-atom interactions NBONDS: found 20245 intra-atom interactions NBONDS: found 20198 intra-atom interactions NBONDS: found 20132 intra-atom interactions NBONDS: found 20117 intra-atom interactions NBONDS: found 20107 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29346.776 E(kin)=6058.189 temperature=3002.087 | | Etotal =23288.587 grad(E)=140.694 E(BOND)=3184.598 E(ANGL)=6465.457 | | E(DIHE)=0.000 E(IMPR)=1921.308 E(VDW )=199.983 E(CDIH)=1467.068 | | E(NOE )=9618.575 E(PLAN)=431.598 | ------------------------------------------------------------------------------- NBONDS: found 20105 intra-atom interactions NBONDS: found 20103 intra-atom interactions NBONDS: found 19961 intra-atom interactions NBONDS: found 19958 intra-atom interactions NBONDS: found 19863 intra-atom interactions NBONDS: found 19841 intra-atom interactions NBONDS: found 19817 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19741 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=30088.646 E(kin)=6409.914 temperature=3176.381 | | Etotal =23678.733 grad(E)=147.805 E(BOND)=3297.863 E(ANGL)=6549.925 | | E(DIHE)=0.000 E(IMPR)=1659.804 E(VDW )=191.932 E(CDIH)=1431.778 | | E(NOE )=10143.322 E(PLAN)=404.110 | ------------------------------------------------------------------------------- NBONDS: found 19753 intra-atom interactions NBONDS: found 19753 intra-atom interactions NBONDS: found 19782 intra-atom interactions NBONDS: found 19793 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19741 intra-atom interactions NBONDS: found 19733 intra-atom interactions NBONDS: found 19733 intra-atom interactions NBONDS: found 19762 intra-atom interactions NBONDS: found 19738 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19781 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=30088.890 E(kin)=6884.348 temperature=3411.483 | | Etotal =23204.542 grad(E)=149.687 E(BOND)=2883.819 E(ANGL)=6356.656 | | E(DIHE)=0.000 E(IMPR)=2439.151 E(VDW )=190.616 E(CDIH)=1459.518 | | E(NOE )=9465.664 E(PLAN)=409.117 | ------------------------------------------------------------------------------- NBONDS: found 19764 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19705 intra-atom interactions NBONDS: found 19696 intra-atom interactions NBONDS: found 19672 intra-atom interactions NBONDS: found 19637 intra-atom interactions NBONDS: found 19671 intra-atom interactions NBONDS: found 19716 intra-atom interactions NBONDS: found 19789 intra-atom interactions NBONDS: found 19793 intra-atom interactions NBONDS: found 19801 intra-atom interactions NBONDS: found 19868 intra-atom interactions NBONDS: found 19824 intra-atom interactions NBONDS: found 19864 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29179.948 E(kin)=6178.886 temperature=3061.898 | | Etotal =23001.062 grad(E)=136.726 E(BOND)=3362.648 E(ANGL)=6444.884 | | E(DIHE)=0.000 E(IMPR)=1768.462 E(VDW )=195.576 E(CDIH)=1493.857 | | E(NOE )=9324.613 E(PLAN)=411.020 | ------------------------------------------------------------------------------- NBONDS: found 19919 intra-atom interactions NBONDS: found 19894 intra-atom interactions NBONDS: found 19871 intra-atom interactions NBONDS: found 19799 intra-atom interactions NBONDS: found 19707 intra-atom interactions NBONDS: found 19636 intra-atom interactions NBONDS: found 19621 intra-atom interactions NBONDS: found 19639 intra-atom interactions NBONDS: found 19602 intra-atom interactions NBONDS: found 19549 intra-atom interactions NBONDS: found 19568 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=29365.142 E(kin)=6036.772 temperature=2991.474 | | Etotal =23328.370 grad(E)=145.538 E(BOND)=3004.528 E(ANGL)=6507.387 | | E(DIHE)=0.000 E(IMPR)=1756.184 E(VDW )=191.869 E(CDIH)=1450.862 | | E(NOE )=9990.741 E(PLAN)=426.800 | ------------------------------------------------------------------------------- NBONDS: found 19518 intra-atom interactions NBONDS: found 19483 intra-atom interactions NBONDS: found 19465 intra-atom interactions NBONDS: found 19420 intra-atom interactions NBONDS: found 19385 intra-atom interactions NBONDS: found 19361 intra-atom interactions NBONDS: found 19332 intra-atom interactions NBONDS: found 19256 intra-atom interactions NBONDS: found 19272 intra-atom interactions NBONDS: found 19191 intra-atom interactions NBONDS: found 19150 intra-atom interactions NBONDS: found 19091 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=29421.390 E(kin)=6174.949 temperature=3059.946 | | Etotal =23246.442 grad(E)=140.008 E(BOND)=2811.078 E(ANGL)=6955.881 | | E(DIHE)=0.000 E(IMPR)=2100.179 E(VDW )=185.496 E(CDIH)=1466.520 | | E(NOE )=9371.911 E(PLAN)=355.376 | ------------------------------------------------------------------------------- NBONDS: found 19037 intra-atom interactions NBONDS: found 19100 intra-atom interactions NBONDS: found 19062 intra-atom interactions NBONDS: found 19073 intra-atom interactions NBONDS: found 18976 intra-atom interactions NBONDS: found 19040 intra-atom interactions NBONDS: found 19031 intra-atom interactions NBONDS: found 19054 intra-atom interactions NBONDS: found 19088 intra-atom interactions NBONDS: found 19104 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=29148.205 E(kin)=6120.174 temperature=3032.803 | | Etotal =23028.031 grad(E)=137.075 E(BOND)=2744.868 E(ANGL)=6873.556 | | E(DIHE)=0.000 E(IMPR)=1468.522 E(VDW )=190.154 E(CDIH)=1438.121 | | E(NOE )=9953.872 E(PLAN)=358.938 | ------------------------------------------------------------------------------- NBONDS: found 19167 intra-atom interactions NBONDS: found 19118 intra-atom interactions NBONDS: found 19095 intra-atom interactions NBONDS: found 19089 intra-atom interactions NBONDS: found 19096 intra-atom interactions NBONDS: found 19055 intra-atom interactions NBONDS: found 19048 intra-atom interactions NBONDS: found 19050 intra-atom interactions NBONDS: found 19111 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=29443.659 E(kin)=6072.104 temperature=3008.983 | | Etotal =23371.555 grad(E)=141.430 E(BOND)=3070.939 E(ANGL)=6549.597 | | E(DIHE)=0.000 E(IMPR)=1638.102 E(VDW )=191.727 E(CDIH)=1377.237 | | E(NOE )=10221.794 E(PLAN)=322.159 | ------------------------------------------------------------------------------- NBONDS: found 19116 intra-atom interactions NBONDS: found 19156 intra-atom interactions NBONDS: found 19192 intra-atom interactions NBONDS: found 19168 intra-atom interactions NBONDS: found 19136 intra-atom interactions NBONDS: found 19160 intra-atom interactions NBONDS: found 19199 intra-atom interactions NBONDS: found 19143 intra-atom interactions NBONDS: found 19186 intra-atom interactions NBONDS: found 19178 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29515.637 E(kin)=5823.353 temperature=2885.716 | | Etotal =23692.284 grad(E)=151.266 E(BOND)=3457.218 E(ANGL)=6553.674 | | E(DIHE)=0.000 E(IMPR)=1907.807 E(VDW )=188.493 E(CDIH)=1326.786 | | E(NOE )=9894.015 E(PLAN)=364.290 | ------------------------------------------------------------------------------- NBONDS: found 19151 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19100 intra-atom interactions NBONDS: found 19069 intra-atom interactions NBONDS: found 19023 intra-atom interactions NBONDS: found 19015 intra-atom interactions NBONDS: found 19006 intra-atom interactions NBONDS: found 19034 intra-atom interactions NBONDS: found 19046 intra-atom interactions NBONDS: found 19075 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=29266.042 E(kin)=6249.589 temperature=3096.934 | | Etotal =23016.453 grad(E)=137.796 E(BOND)=2863.507 E(ANGL)=6702.594 | | E(DIHE)=0.000 E(IMPR)=1826.726 E(VDW )=187.650 E(CDIH)=1492.644 | | E(NOE )=9650.450 E(PLAN)=292.883 | ------------------------------------------------------------------------------- NBONDS: found 19085 intra-atom interactions NBONDS: found 19096 intra-atom interactions NBONDS: found 19077 intra-atom interactions NBONDS: found 19087 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19096 intra-atom interactions NBONDS: found 19082 intra-atom interactions NBONDS: found 19026 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=29229.419 E(kin)=6094.498 temperature=3020.080 | | Etotal =23134.921 grad(E)=138.680 E(BOND)=2887.388 E(ANGL)=6603.834 | | E(DIHE)=0.000 E(IMPR)=1894.965 E(VDW )=188.783 E(CDIH)=1553.094 | | E(NOE )=9684.613 E(PLAN)=322.243 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 18956 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=46308.700 E(kin)=6094.498 temperature=3020.080 | | Etotal =40214.203 grad(E)=338.456 E(BOND)=7218.470 E(ANGL)=16509.586 | | E(DIHE)=0.000 E(IMPR)=4737.413 E(VDW )=188.783 E(CDIH)=1553.094 | | E(NOE )=9684.613 E(PLAN)=322.243 | ------------------------------------------------------------------------------- NBONDS: found 18906 intra-atom interactions NBONDS: found 18866 intra-atom interactions NBONDS: found 18815 intra-atom interactions NBONDS: found 18757 intra-atom interactions NBONDS: found 18743 intra-atom interactions NBONDS: found 18707 intra-atom interactions NBONDS: found 18677 intra-atom interactions NBONDS: found 18631 intra-atom interactions NBONDS: found 18576 intra-atom interactions NBONDS: found 18505 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=39095.997 E(kin)=7471.848 temperature=3702.614 | | Etotal =31624.149 grad(E)=234.739 E(BOND)=3224.382 E(ANGL)=9860.852 | | E(DIHE)=0.000 E(IMPR)=2016.498 E(VDW )=175.098 E(CDIH)=1650.365 | | E(NOE )=14279.622 E(PLAN)=417.331 | ------------------------------------------------------------------------------- NBONDS: found 18457 intra-atom interactions NBONDS: found 18450 intra-atom interactions NBONDS: found 18432 intra-atom interactions NBONDS: found 18370 intra-atom interactions NBONDS: found 18406 intra-atom interactions NBONDS: found 18439 intra-atom interactions NBONDS: found 18382 intra-atom interactions NBONDS: found 18339 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=36885.958 E(kin)=6366.768 temperature=3155.001 | | Etotal =30519.190 grad(E)=215.576 E(BOND)=2792.890 E(ANGL)=9777.241 | | E(DIHE)=0.000 E(IMPR)=1867.489 E(VDW )=172.036 E(CDIH)=1473.510 | | E(NOE )=14004.181 E(PLAN)=431.842 | ------------------------------------------------------------------------------- NBONDS: found 18200 intra-atom interactions NBONDS: found 18174 intra-atom interactions NBONDS: found 18142 intra-atom interactions NBONDS: found 18003 intra-atom interactions NBONDS: found 17938 intra-atom interactions NBONDS: found 17912 intra-atom interactions NBONDS: found 17932 intra-atom interactions NBONDS: found 17894 intra-atom interactions NBONDS: found 17885 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=36593.853 E(kin)=6168.467 temperature=3056.734 | | Etotal =30425.386 grad(E)=212.870 E(BOND)=2960.585 E(ANGL)=8926.179 | | E(DIHE)=0.000 E(IMPR)=1552.812 E(VDW )=164.372 E(CDIH)=1413.192 | | E(NOE )=15015.382 E(PLAN)=392.864 | ------------------------------------------------------------------------------- NBONDS: found 17817 intra-atom interactions NBONDS: found 17801 intra-atom interactions NBONDS: found 17760 intra-atom interactions NBONDS: found 17729 intra-atom interactions NBONDS: found 17700 intra-atom interactions NBONDS: found 17594 intra-atom interactions NBONDS: found 17526 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36440.043 E(kin)=6147.341 temperature=3046.266 | | Etotal =30292.701 grad(E)=206.495 E(BOND)=2711.640 E(ANGL)=8756.317 | | E(DIHE)=0.000 E(IMPR)=1630.308 E(VDW )=158.281 E(CDIH)=1259.977 | | E(NOE )=15369.758 E(PLAN)=406.421 | ------------------------------------------------------------------------------- NBONDS: found 17364 intra-atom interactions NBONDS: found 17270 intra-atom interactions NBONDS: found 17216 intra-atom interactions NBONDS: found 17099 intra-atom interactions NBONDS: found 16980 intra-atom interactions NBONDS: found 16935 intra-atom interactions NBONDS: found 17042 intra-atom interactions NBONDS: found 17100 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=36342.239 E(kin)=6084.705 temperature=3015.227 | | Etotal =30257.535 grad(E)=217.300 E(BOND)=2737.407 E(ANGL)=8615.239 | | E(DIHE)=0.000 E(IMPR)=1717.181 E(VDW )=154.299 E(CDIH)=1308.460 | | E(NOE )=15328.027 E(PLAN)=396.921 | ------------------------------------------------------------------------------- NBONDS: found 17072 intra-atom interactions NBONDS: found 17060 intra-atom interactions NBONDS: found 17000 intra-atom interactions NBONDS: found 17007 intra-atom interactions NBONDS: found 17057 intra-atom interactions NBONDS: found 17072 intra-atom interactions NBONDS: found 17107 intra-atom interactions NBONDS: found 17205 intra-atom interactions NBONDS: found 17277 intra-atom interactions NBONDS: found 17268 intra-atom interactions NBONDS: found 17323 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34732.894 E(kin)=6782.331 temperature=3360.930 | | Etotal =27950.564 grad(E)=205.940 E(BOND)=2370.242 E(ANGL)=6749.077 | | E(DIHE)=0.000 E(IMPR)=1901.205 E(VDW )=163.276 E(CDIH)=1207.614 | | E(NOE )=15117.363 E(PLAN)=441.787 | ------------------------------------------------------------------------------- NBONDS: found 17456 intra-atom interactions NBONDS: found 17533 intra-atom interactions NBONDS: found 17654 intra-atom interactions NBONDS: found 17699 intra-atom interactions NBONDS: found 17746 intra-atom interactions NBONDS: found 17829 intra-atom interactions NBONDS: found 17862 intra-atom interactions NBONDS: found 17917 intra-atom interactions NBONDS: found 17982 intra-atom interactions NBONDS: found 18140 intra-atom interactions NBONDS: found 18225 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33049.714 E(kin)=5936.421 temperature=2941.746 | | Etotal =27113.293 grad(E)=195.724 E(BOND)=2648.019 E(ANGL)=6094.306 | | E(DIHE)=0.000 E(IMPR)=1789.717 E(VDW )=179.930 E(CDIH)=1139.459 | | E(NOE )=14847.227 E(PLAN)=414.635 | ------------------------------------------------------------------------------- NBONDS: found 18261 intra-atom interactions NBONDS: found 18372 intra-atom interactions NBONDS: found 18451 intra-atom interactions NBONDS: found 18579 intra-atom interactions NBONDS: found 18675 intra-atom interactions NBONDS: found 18767 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 21:12:14 created by user: COOR>ATOM 1 P GUA 1 14.368 -1.252 -7.817 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.606 -2.095 -8.489 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6976 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9169 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0946 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8149 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9419 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9502 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9363 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0986 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4398 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0423 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4828 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5388 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5835 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8013 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3429 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0660 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5225 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8417 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4002 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9431 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7248 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 15430 intra-atom interactions NBONDS: found 15497 intra-atom interactions NBONDS: found 15592 intra-atom interactions NBONDS: found 15646 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15862 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111922.695 grad(E)=289.107 E(BOND)=12474.404 E(VDW )=12251.185 | | E(CDIH)=4185.950 E(NOE )=82384.068 E(PLAN)=627.088 | ------------------------------------------------------------------------------- NBONDS: found 15871 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15794 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =61684.037 grad(E)=158.461 E(BOND)=4047.427 E(VDW )=8460.252 | | E(CDIH)=3071.404 E(NOE )=45747.988 E(PLAN)=356.965 | ------------------------------------------------------------------------------- NBONDS: found 15760 intra-atom interactions NBONDS: found 15658 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =42310.439 grad(E)=136.196 E(BOND)=2390.133 E(VDW )=5636.372 | | E(CDIH)=2666.035 E(NOE )=31357.891 E(PLAN)=260.009 | ------------------------------------------------------------------------------- NBONDS: found 15624 intra-atom interactions NBONDS: found 15519 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =32792.456 grad(E)=81.837 E(BOND)=1124.226 E(VDW )=3997.700 | | E(CDIH)=2293.522 E(NOE )=25106.842 E(PLAN)=270.167 | ------------------------------------------------------------------------------- NBONDS: found 15343 intra-atom interactions NBONDS: found 15208 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =26865.349 grad(E)=100.674 E(BOND)=1135.984 E(VDW )=2849.739 | | E(CDIH)=1885.735 E(NOE )=20699.532 E(PLAN)=294.359 | ------------------------------------------------------------------------------- NBONDS: found 15098 intra-atom interactions NBONDS: found 14804 intra-atom interactions NBONDS: found 15053 intra-atom interactions NBONDS: found 14813 intra-atom interactions NBONDS: found 15013 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =23743.742 grad(E)=69.891 E(BOND)=839.632 E(VDW )=2211.109 | | E(CDIH)=1849.686 E(NOE )=18552.742 E(PLAN)=290.573 | ------------------------------------------------------------------------------- NBONDS: found 14920 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =21179.547 grad(E)=57.520 E(BOND)=659.432 E(VDW )=1815.359 | | E(CDIH)=1569.278 E(NOE )=16814.595 E(PLAN)=320.882 | ------------------------------------------------------------------------------- NBONDS: found 14857 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18963.957 grad(E)=52.741 E(BOND)=647.634 E(VDW )=1664.594 | | E(CDIH)=1356.209 E(NOE )=14957.190 E(PLAN)=338.330 | ------------------------------------------------------------------------------- NBONDS: found 14639 intra-atom interactions NBONDS: found 14514 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17779.394 grad(E)=61.196 E(BOND)=660.039 E(VDW )=1564.810 | | E(CDIH)=1321.929 E(NOE )=13917.502 E(PLAN)=315.114 | ------------------------------------------------------------------------------- NBONDS: found 14216 intra-atom interactions NBONDS: found 14434 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =16352.303 grad(E)=54.642 E(BOND)=424.181 E(VDW )=1252.832 | | E(CDIH)=1290.602 E(NOE )=13112.214 E(PLAN)=272.474 | ------------------------------------------------------------------------------- NBONDS: found 14236 intra-atom interactions NBONDS: found 14409 intra-atom interactions NBONDS: found 14263 intra-atom interactions NBONDS: found 14364 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =15392.549 grad(E)=31.957 E(BOND)=422.626 E(VDW )=1158.190 | | E(CDIH)=1006.275 E(NOE )=12562.500 E(PLAN)=242.959 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =14576.815 grad(E)=25.025 E(BOND)=369.167 E(VDW )=1190.976 | | E(CDIH)=902.072 E(NOE )=11905.902 E(PLAN)=208.698 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14666.119 grad(E)=34.355 E(BOND)=369.839 E(VDW )=1190.589 | | E(CDIH)=997.654 E(NOE )=11899.627 E(PLAN)=208.411 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14666.516 grad(E)=34.331 E(BOND)=369.776 E(VDW )=1190.615 | | E(CDIH)=997.625 E(NOE )=11900.068 E(PLAN)=208.431 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14570.137 grad(E)=25.233 E(BOND)=369.776 E(VDW )=1190.615 | | E(CDIH)=901.244 E(NOE )=11900.070 E(PLAN)=208.431 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14570.137 grad(E)=25.233 E(BOND)=369.776 E(VDW )=1190.615 | | E(CDIH)=901.244 E(NOE )=11900.070 E(PLAN)=208.431 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 14280 intra-atom interactions NBONDS: found 14249 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =98391.921 grad(E)=343.430 E(BOND)=12991.502 E(ANGL)=63869.702 | | E(VDW )=2743.652 E(CDIH)=2671.259 E(NOE )=15671.627 E(PLAN)=444.179 | ------------------------------------------------------------------------------- NBONDS: found 14214 intra-atom interactions NBONDS: found 14181 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =67375.545 grad(E)=173.628 E(BOND)=5028.285 E(ANGL)=34684.551 | | E(VDW )=3507.260 E(CDIH)=2914.790 E(NOE )=20739.255 E(PLAN)=501.405 | ------------------------------------------------------------------------------- NBONDS: found 14073 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =55713.827 grad(E)=113.693 E(BOND)=2721.393 E(ANGL)=25584.060 | | E(VDW )=3004.150 E(CDIH)=2840.169 E(NOE )=21136.471 E(PLAN)=427.586 | ------------------------------------------------------------------------------- NBONDS: found 13962 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =49917.342 grad(E)=78.641 E(BOND)=1946.381 E(ANGL)=20953.386 | | E(VDW )=2658.304 E(CDIH)=2890.214 E(NOE )=21101.082 E(PLAN)=367.975 | ------------------------------------------------------------------------------- NBONDS: found 13818 intra-atom interactions NBONDS: found 13723 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =45564.613 grad(E)=88.259 E(BOND)=1954.058 E(ANGL)=17509.827 | | E(VDW )=2563.101 E(CDIH)=3051.323 E(NOE )=20163.015 E(PLAN)=323.289 | ------------------------------------------------------------------------------- NBONDS: found 13584 intra-atom interactions NBONDS: found 13468 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41360.983 grad(E)=110.777 E(BOND)=1936.538 E(ANGL)=15496.148 | | E(VDW )=2236.422 E(CDIH)=3067.610 E(NOE )=18325.344 E(PLAN)=298.922 | ------------------------------------------------------------------------------- NBONDS: found 13383 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =37491.498 grad(E)=79.560 E(BOND)=1507.941 E(ANGL)=13058.427 | | E(VDW )=2170.229 E(CDIH)=3249.333 E(NOE )=17214.348 E(PLAN)=291.219 | ------------------------------------------------------------------------------- NBONDS: found 13260 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =34968.370 grad(E)=67.367 E(BOND)=1345.517 E(ANGL)=11669.419 | | E(VDW )=2029.597 E(CDIH)=3491.167 E(NOE )=16148.351 E(PLAN)=284.319 | ------------------------------------------------------------------------------- NBONDS: found 13207 intra-atom interactions NBONDS: found 13165 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =32627.853 grad(E)=48.347 E(BOND)=1168.396 E(ANGL)=11014.943 | | E(VDW )=1866.849 E(CDIH)=3425.740 E(NOE )=14886.504 E(PLAN)=265.420 | ------------------------------------------------------------------------------- NBONDS: found 13072 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =30713.953 grad(E)=71.620 E(BOND)=1211.511 E(ANGL)=10374.054 | | E(VDW )=1747.955 E(CDIH)=3328.864 E(NOE )=13802.276 E(PLAN)=249.293 | ------------------------------------------------------------------------------- NBONDS: found 12914 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =28962.834 grad(E)=51.283 E(BOND)=1009.397 E(ANGL)=9772.914 | | E(VDW )=1644.436 E(CDIH)=3305.646 E(NOE )=12977.448 E(PLAN)=252.993 | ------------------------------------------------------------------------------- NBONDS: found 12748 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =27519.924 grad(E)=52.922 E(BOND)=1057.033 E(ANGL)=9407.779 | | E(VDW )=1577.700 E(CDIH)=3232.676 E(NOE )=11994.018 E(PLAN)=250.718 | ------------------------------------------------------------------------------- NBONDS: found 12619 intra-atom interactions NBONDS: found 12517 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =25552.478 grad(E)=45.821 E(BOND)=1097.189 E(ANGL)=8297.405 | | E(VDW )=1448.283 E(CDIH)=3099.334 E(NOE )=11352.914 E(PLAN)=257.354 | ------------------------------------------------------------------------------- NBONDS: found 12466 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =23979.590 grad(E)=56.940 E(BOND)=986.764 E(ANGL)=7669.976 | | E(VDW )=1267.158 E(CDIH)=2994.550 E(NOE )=10785.207 E(PLAN)=275.936 | ------------------------------------------------------------------------------- NBONDS: found 12354 intra-atom interactions NBONDS: found 12221 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =22550.972 grad(E)=54.414 E(BOND)=970.634 E(ANGL)=6978.924 | | E(VDW )=1152.294 E(CDIH)=2852.482 E(NOE )=10304.216 E(PLAN)=292.422 | ------------------------------------------------------------------------------- NBONDS: found 12138 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =21046.634 grad(E)=44.512 E(BOND)=813.014 E(ANGL)=6404.167 | | E(VDW )=1092.202 E(CDIH)=2753.341 E(NOE )=9701.216 E(PLAN)=282.693 | ------------------------------------------------------------------------------- NBONDS: found 12072 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =20126.738 grad(E)=34.680 E(BOND)=757.264 E(ANGL)=6088.955 | | E(VDW )=1076.477 E(CDIH)=2734.502 E(NOE )=9199.281 E(PLAN)=270.259 | ------------------------------------------------------------------------------- NBONDS: found 11921 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =19284.430 grad(E)=38.308 E(BOND)=762.038 E(ANGL)=5876.747 | | E(VDW )=962.487 E(CDIH)=2764.787 E(NOE )=8655.386 E(PLAN)=262.984 | ------------------------------------------------------------------------------- NBONDS: found 11796 intra-atom interactions NBONDS: found 11681 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =18442.862 grad(E)=32.172 E(BOND)=706.312 E(ANGL)=5831.740 | | E(VDW )=912.738 E(CDIH)=2789.476 E(NOE )=7934.071 E(PLAN)=268.526 | ------------------------------------------------------------------------------- NBONDS: found 11661 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =17329.462 grad(E)=44.654 E(BOND)=747.125 E(ANGL)=5561.296 | | E(VDW )=854.733 E(CDIH)=2762.225 E(NOE )=7140.635 E(PLAN)=263.448 | ------------------------------------------------------------------------------- NBONDS: found 11586 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =16468.386 grad(E)=36.067 E(BOND)=618.299 E(ANGL)=5266.647 | | E(VDW )=834.801 E(CDIH)=2753.146 E(NOE )=6732.688 E(PLAN)=262.805 | ------------------------------------------------------------------------------- NBONDS: found 11488 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =15692.503 grad(E)=38.195 E(BOND)=563.132 E(ANGL)=5039.634 | | E(VDW )=740.603 E(CDIH)=2764.139 E(NOE )=6335.317 E(PLAN)=249.678 | ------------------------------------------------------------------------------- NBONDS: found 11343 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =15053.315 grad(E)=36.781 E(BOND)=526.809 E(ANGL)=4919.994 | | E(VDW )=665.766 E(CDIH)=2727.572 E(NOE )=5981.775 E(PLAN)=231.400 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =14563.190 grad(E)=25.973 E(BOND)=528.817 E(ANGL)=4875.398 | | E(VDW )=616.569 E(CDIH)=2686.856 E(NOE )=5640.709 E(PLAN)=214.840 | ------------------------------------------------------------------------------- NBONDS: found 11211 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =14186.493 grad(E)=28.014 E(BOND)=525.745 E(ANGL)=4866.760 | | E(VDW )=554.004 E(CDIH)=2664.256 E(NOE )=5379.441 E(PLAN)=196.288 | ------------------------------------------------------------------------------- NBONDS: found 11104 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =13832.810 grad(E)=22.290 E(BOND)=494.713 E(ANGL)=4783.013 | | E(VDW )=501.352 E(CDIH)=2634.256 E(NOE )=5238.259 E(PLAN)=181.217 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =13438.298 grad(E)=23.773 E(BOND)=498.995 E(ANGL)=4641.000 | | E(VDW )=486.341 E(CDIH)=2595.099 E(NOE )=5046.361 E(PLAN)=170.502 | ------------------------------------------------------------------------------- NBONDS: found 10954 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =13088.730 grad(E)=24.050 E(BOND)=443.189 E(ANGL)=4486.590 | | E(VDW )=469.573 E(CDIH)=2582.557 E(NOE )=4946.001 E(PLAN)=160.819 | ------------------------------------------------------------------------------- NBONDS: found 10776 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =12757.483 grad(E)=20.741 E(BOND)=428.171 E(ANGL)=4425.872 | | E(VDW )=434.065 E(CDIH)=2475.308 E(NOE )=4849.419 E(PLAN)=144.647 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =12478.206 grad(E)=21.080 E(BOND)=414.889 E(ANGL)=4379.428 | | E(VDW )=418.436 E(CDIH)=2433.989 E(NOE )=4700.037 E(PLAN)=131.427 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.109522501E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : -0.24024 0.21923 0.07747 ang. mom. [amu A/ps] : -81242.00515 122994.58272 -70938.80380 kin. ener. [Kcal/mol] : 9.04342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10694 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18729.191 E(kin)=6013.922 temperature=2980.151 | | Etotal =12715.269 grad(E)=54.230 E(BOND)=41.489 E(ANGL)=437.943 | | E(DIHE)=0.000 E(IMPR)=4551.948 E(VDW )=418.436 E(CDIH)=2433.989 | | E(NOE )=4700.037 E(PLAN)=131.427 | ------------------------------------------------------------------------------- NBONDS: found 10673 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10619 intra-atom interactions NBONDS: found 10589 intra-atom interactions NBONDS: found 10553 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10481 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10408 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10330 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18693.407 E(kin)=6792.560 temperature=3365.999 | | Etotal =11900.847 grad(E)=65.440 E(BOND)=2118.654 E(ANGL)=3736.602 | | E(DIHE)=0.000 E(IMPR)=1865.279 E(VDW )=284.074 E(CDIH)=1208.095 | | E(NOE )=2615.828 E(PLAN)=72.314 | ------------------------------------------------------------------------------- NBONDS: found 10323 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10246 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10112 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 9974 intra-atom interactions NBONDS: found 9891 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16371.210 E(kin)=6481.113 temperature=3211.664 | | Etotal =9890.097 grad(E)=62.273 E(BOND)=2043.125 E(ANGL)=3336.325 | | E(DIHE)=0.000 E(IMPR)=1526.215 E(VDW )=105.532 E(CDIH)=971.594 | | E(NOE )=1832.385 E(PLAN)=74.920 | ------------------------------------------------------------------------------- NBONDS: found 9883 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9834 intra-atom interactions NBONDS: found 9812 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9741 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9661 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14843.241 E(kin)=6535.247 temperature=3238.489 | | Etotal =8307.994 grad(E)=59.281 E(BOND)=1914.049 E(ANGL)=2753.924 | | E(DIHE)=0.000 E(IMPR)=1187.930 E(VDW )=133.773 E(CDIH)=682.654 | | E(NOE )=1546.024 E(PLAN)=89.640 | ------------------------------------------------------------------------------- NBONDS: found 9645 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9572 intra-atom interactions NBONDS: found 9560 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9517 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9531 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13661.641 E(kin)=6366.644 temperature=3154.939 | | Etotal =7294.997 grad(E)=57.974 E(BOND)=1712.788 E(ANGL)=2549.964 | | E(DIHE)=0.000 E(IMPR)=994.560 E(VDW )=148.795 E(CDIH)=372.607 | | E(NOE )=1440.011 E(PLAN)=76.271 | ------------------------------------------------------------------------------- NBONDS: found 9553 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9572 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9485 intra-atom interactions NBONDS: found 9496 intra-atom interactions NBONDS: found 9496 intra-atom interactions NBONDS: found 9443 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13151.557 E(kin)=6249.801 temperature=3097.039 | | Etotal =6901.756 grad(E)=57.061 E(BOND)=1646.747 E(ANGL)=2183.017 | | E(DIHE)=0.000 E(IMPR)=986.525 E(VDW )=134.057 E(CDIH)=321.033 | | E(NOE )=1548.324 E(PLAN)=82.053 | ------------------------------------------------------------------------------- NBONDS: found 9469 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9593 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9857 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9875 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13505.772 E(kin)=5650.242 temperature=2799.932 | | Etotal =7855.530 grad(E)=61.376 E(BOND)=1974.009 E(ANGL)=2637.027 | | E(DIHE)=0.000 E(IMPR)=1195.516 E(VDW )=140.712 E(CDIH)=229.060 | | E(NOE )=1578.863 E(PLAN)=100.345 | ------------------------------------------------------------------------------- NBONDS: found 9859 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9575 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9546 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13417.120 E(kin)=6178.743 temperature=3061.826 | | Etotal =7238.377 grad(E)=61.471 E(BOND)=1812.081 E(ANGL)=2271.750 | | E(DIHE)=0.000 E(IMPR)=1154.386 E(VDW )=103.366 E(CDIH)=341.048 | | E(NOE )=1473.153 E(PLAN)=82.594 | ------------------------------------------------------------------------------- NBONDS: found 9541 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9620 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9629 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18665.578 E(kin)=6147.935 temperature=3046.560 | | Etotal =12517.643 grad(E)=116.996 E(BOND)=3681.346 E(ANGL)=4766.058 | | E(DIHE)=0.000 E(IMPR)=2193.102 E(VDW )=141.160 E(CDIH)=337.172 | | E(NOE )=1307.422 E(PLAN)=91.384 | ------------------------------------------------------------------------------- NBONDS: found 9648 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9665 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9718 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9666 intra-atom interactions NBONDS: found 9625 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15040.806 E(kin)=6466.620 temperature=3204.482 | | Etotal =8574.186 grad(E)=88.957 E(BOND)=2002.054 E(ANGL)=2901.717 | | E(DIHE)=0.000 E(IMPR)=1447.757 E(VDW )=243.649 E(CDIH)=395.661 | | E(NOE )=1515.795 E(PLAN)=67.552 | ------------------------------------------------------------------------------- NBONDS: found 9649 intra-atom interactions NBONDS: found 9697 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9713 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14448.507 E(kin)=6001.498 temperature=2973.994 | | Etotal =8447.009 grad(E)=86.720 E(BOND)=1996.638 E(ANGL)=2760.489 | | E(DIHE)=0.000 E(IMPR)=1550.486 E(VDW )=227.601 E(CDIH)=315.220 | | E(NOE )=1492.205 E(PLAN)=104.369 | ------------------------------------------------------------------------------- NBONDS: found 9701 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9644 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14567.174 E(kin)=5944.169 temperature=2945.585 | | Etotal =8623.005 grad(E)=90.372 E(BOND)=2000.464 E(ANGL)=2942.898 | | E(DIHE)=0.000 E(IMPR)=1547.398 E(VDW )=242.414 E(CDIH)=334.348 | | E(NOE )=1452.510 E(PLAN)=102.971 | ------------------------------------------------------------------------------- NBONDS: found 9584 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9667 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9584 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14297.431 E(kin)=6111.159 temperature=3028.336 | | Etotal =8186.272 grad(E)=87.737 E(BOND)=1868.648 E(ANGL)=2779.072 | | E(DIHE)=0.000 E(IMPR)=1461.018 E(VDW )=183.301 E(CDIH)=331.744 | | E(NOE )=1455.670 E(PLAN)=106.818 | ------------------------------------------------------------------------------- NBONDS: found 9512 intra-atom interactions NBONDS: found 9524 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9422 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9400 intra-atom interactions NBONDS: found 9483 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14303.697 E(kin)=6108.475 temperature=3027.006 | | Etotal =8195.222 grad(E)=86.578 E(BOND)=2018.453 E(ANGL)=2584.963 | | E(DIHE)=0.000 E(IMPR)=1542.924 E(VDW )=238.299 E(CDIH)=308.772 | | E(NOE )=1384.959 E(PLAN)=116.852 | ------------------------------------------------------------------------------- NBONDS: found 9460 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9510 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9564 intra-atom interactions NBONDS: found 9594 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14613.295 E(kin)=5982.508 temperature=2964.584 | | Etotal =8630.787 grad(E)=88.457 E(BOND)=2159.171 E(ANGL)=2848.388 | | E(DIHE)=0.000 E(IMPR)=1276.913 E(VDW )=236.162 E(CDIH)=486.137 | | E(NOE )=1525.311 E(PLAN)=98.705 | ------------------------------------------------------------------------------- NBONDS: found 9619 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9643 intra-atom interactions NBONDS: found 9637 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9606 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14475.587 E(kin)=6059.154 temperature=3002.565 | | Etotal =8416.433 grad(E)=90.751 E(BOND)=2042.821 E(ANGL)=2998.121 | | E(DIHE)=0.000 E(IMPR)=1172.412 E(VDW )=123.911 E(CDIH)=548.008 | | E(NOE )=1480.793 E(PLAN)=50.367 | ------------------------------------------------------------------------------- NBONDS: found 9553 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9482 intra-atom interactions NBONDS: found 9466 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9468 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15347.513 E(kin)=6456.469 temperature=3199.452 | | Etotal =8891.044 grad(E)=98.596 E(BOND)=1789.769 E(ANGL)=2793.521 | | E(DIHE)=0.000 E(IMPR)=2347.045 E(VDW )=232.828 E(CDIH)=425.146 | | E(NOE )=1210.876 E(PLAN)=91.858 | ------------------------------------------------------------------------------- NBONDS: found 9463 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9406 intra-atom interactions NBONDS: found 9469 intra-atom interactions NBONDS: found 9475 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9524 intra-atom interactions NBONDS: found 9536 intra-atom interactions NBONDS: found 9518 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13575.643 E(kin)=6359.093 temperature=3151.197 | | Etotal =7216.550 grad(E)=88.097 E(BOND)=1739.280 E(ANGL)=2406.218 | | E(DIHE)=0.000 E(IMPR)=1171.688 E(VDW )=252.333 E(CDIH)=280.272 | | E(NOE )=1258.452 E(PLAN)=108.308 | ------------------------------------------------------------------------------- NBONDS: found 9502 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9511 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9543 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9536 intra-atom interactions NBONDS: found 9560 intra-atom interactions NBONDS: found 9537 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13181.552 E(kin)=6050.833 temperature=2998.442 | | Etotal =7130.718 grad(E)=90.323 E(BOND)=1780.119 E(ANGL)=2562.579 | | E(DIHE)=0.000 E(IMPR)=1029.961 E(VDW )=275.709 E(CDIH)=185.597 | | E(NOE )=1210.591 E(PLAN)=86.162 | ------------------------------------------------------------------------------- NBONDS: found 9562 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9523 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9506 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9505 intra-atom interactions NBONDS: found 9495 intra-atom interactions NBONDS: found 9548 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13008.900 E(kin)=6143.633 temperature=3044.428 | | Etotal =6865.267 grad(E)=87.345 E(BOND)=1622.821 E(ANGL)=2471.190 | | E(DIHE)=0.000 E(IMPR)=947.681 E(VDW )=281.364 E(CDIH)=162.773 | | E(NOE )=1252.369 E(PLAN)=127.068 | ------------------------------------------------------------------------------- NBONDS: found 9613 intra-atom interactions NBONDS: found 9616 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9755 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9840 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13240.503 E(kin)=6333.842 temperature=3138.685 | | Etotal =6906.661 grad(E)=84.286 E(BOND)=1706.978 E(ANGL)=2306.210 | | E(DIHE)=0.000 E(IMPR)=863.575 E(VDW )=306.184 E(CDIH)=251.519 | | E(NOE )=1353.521 E(PLAN)=118.674 | ------------------------------------------------------------------------------- NBONDS: found 9843 intra-atom interactions NBONDS: found 9880 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9854 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9787 intra-atom interactions NBONDS: found 9800 intra-atom interactions NBONDS: found 9822 intra-atom interactions NBONDS: found 9841 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13281.180 E(kin)=6086.591 temperature=3016.162 | | Etotal =7194.588 grad(E)=91.127 E(BOND)=1791.940 E(ANGL)=2580.451 | | E(DIHE)=0.000 E(IMPR)=965.493 E(VDW )=305.828 E(CDIH)=226.993 | | E(NOE )=1225.916 E(PLAN)=97.966 | ------------------------------------------------------------------------------- NBONDS: found 9814 intra-atom interactions NBONDS: found 9807 intra-atom interactions NBONDS: found 9830 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9853 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13152.951 E(kin)=5983.849 temperature=2965.248 | | Etotal =7169.102 grad(E)=90.775 E(BOND)=1927.738 E(ANGL)=2591.955 | | E(DIHE)=0.000 E(IMPR)=757.945 E(VDW )=312.854 E(CDIH)=267.123 | | E(NOE )=1192.540 E(PLAN)=118.948 | ------------------------------------------------------------------------------- NBONDS: found 9890 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9953 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10114 intra-atom interactions NBONDS: found 10180 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13119.918 E(kin)=6189.558 temperature=3067.186 | | Etotal =6930.360 grad(E)=90.057 E(BOND)=1912.147 E(ANGL)=2401.869 | | E(DIHE)=0.000 E(IMPR)=705.675 E(VDW )=321.971 E(CDIH)=205.683 | | E(NOE )=1291.251 E(PLAN)=91.765 | ------------------------------------------------------------------------------- NBONDS: found 10237 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10314 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9056 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17850.992 E(kin)=6064.259 temperature=3005.095 | | Etotal =11786.733 grad(E)=178.046 E(BOND)=3606.736 E(ANGL)=4839.742 | | E(DIHE)=0.000 E(IMPR)=1568.636 E(VDW )=45.111 E(CDIH)=230.063 | | E(NOE )=1384.557 E(PLAN)=111.889 | ------------------------------------------------------------------------------- NBONDS: found 9097 intra-atom interactions NBONDS: found 9102 intra-atom interactions NBONDS: found 9153 intra-atom interactions NBONDS: found 9168 intra-atom interactions NBONDS: found 9148 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9162 intra-atom interactions NBONDS: found 9163 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14025.763 E(kin)=6300.835 temperature=3122.329 | | Etotal =7724.928 grad(E)=133.943 E(BOND)=2046.447 E(ANGL)=2875.455 | | E(DIHE)=0.000 E(IMPR)=707.719 E(VDW )=49.689 E(CDIH)=319.625 | | E(NOE )=1629.515 E(PLAN)=96.477 | ------------------------------------------------------------------------------- NBONDS: found 9181 intra-atom interactions NBONDS: found 9135 intra-atom interactions NBONDS: found 9142 intra-atom interactions NBONDS: found 9110 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9111 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13336.327 E(kin)=6353.779 temperature=3148.564 | | Etotal =6982.548 grad(E)=128.741 E(BOND)=1935.768 E(ANGL)=2641.335 | | E(DIHE)=0.000 E(IMPR)=754.087 E(VDW )=47.192 E(CDIH)=215.011 | | E(NOE )=1273.128 E(PLAN)=116.026 | ------------------------------------------------------------------------------- NBONDS: found 9096 intra-atom interactions NBONDS: found 9096 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9150 intra-atom interactions NBONDS: found 9134 intra-atom interactions NBONDS: found 9110 intra-atom interactions NBONDS: found 9095 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13134.855 E(kin)=5888.437 temperature=2917.968 | | Etotal =7246.418 grad(E)=132.906 E(BOND)=2007.097 E(ANGL)=2634.798 | | E(DIHE)=0.000 E(IMPR)=923.308 E(VDW )=48.747 E(CDIH)=268.027 | | E(NOE )=1239.603 E(PLAN)=124.836 | ------------------------------------------------------------------------------- NBONDS: found 9047 intra-atom interactions NBONDS: found 9033 intra-atom interactions NBONDS: found 9059 intra-atom interactions NBONDS: found 9040 intra-atom interactions NBONDS: found 9108 intra-atom interactions NBONDS: found 9110 intra-atom interactions NBONDS: found 9108 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13365.063 E(kin)=5985.687 temperature=2966.159 | | Etotal =7379.376 grad(E)=127.939 E(BOND)=2061.665 E(ANGL)=2798.776 | | E(DIHE)=0.000 E(IMPR)=771.641 E(VDW )=49.877 E(CDIH)=288.732 | | E(NOE )=1298.813 E(PLAN)=109.873 | ------------------------------------------------------------------------------- NBONDS: found 9126 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9115 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9275 intra-atom interactions NBONDS: found 9350 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13469.721 E(kin)=6238.565 temperature=3091.471 | | Etotal =7231.156 grad(E)=129.986 E(BOND)=2037.918 E(ANGL)=2693.081 | | E(DIHE)=0.000 E(IMPR)=736.993 E(VDW )=51.802 E(CDIH)=239.461 | | E(NOE )=1343.856 E(PLAN)=128.046 | ------------------------------------------------------------------------------- NBONDS: found 9395 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9590 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9555 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13340.142 E(kin)=5896.794 temperature=2922.109 | | Etotal =7443.347 grad(E)=129.745 E(BOND)=2003.902 E(ANGL)=2808.810 | | E(DIHE)=0.000 E(IMPR)=857.464 E(VDW )=60.942 E(CDIH)=285.371 | | E(NOE )=1329.718 E(PLAN)=97.140 | ------------------------------------------------------------------------------- NBONDS: found 9565 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9651 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9669 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13416.034 E(kin)=6056.250 temperature=3001.126 | | Etotal =7359.784 grad(E)=130.673 E(BOND)=1990.666 E(ANGL)=2829.600 | | E(DIHE)=0.000 E(IMPR)=728.602 E(VDW )=61.262 E(CDIH)=240.296 | | E(NOE )=1416.963 E(PLAN)=92.395 | ------------------------------------------------------------------------------- NBONDS: found 9694 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9748 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9868 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13235.449 E(kin)=6107.257 temperature=3026.402 | | Etotal =7128.192 grad(E)=126.847 E(BOND)=1983.880 E(ANGL)=2853.022 | | E(DIHE)=0.000 E(IMPR)=667.082 E(VDW )=62.639 E(CDIH)=233.324 | | E(NOE )=1215.429 E(PLAN)=112.817 | ------------------------------------------------------------------------------- NBONDS: found 9861 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9880 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9816 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13311.560 E(kin)=6129.388 temperature=3037.369 | | Etotal =7182.172 grad(E)=132.698 E(BOND)=2082.584 E(ANGL)=2678.105 | | E(DIHE)=0.000 E(IMPR)=918.712 E(VDW )=57.311 E(CDIH)=258.208 | | E(NOE )=1083.994 E(PLAN)=103.257 | ------------------------------------------------------------------------------- NBONDS: found 9731 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9715 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9652 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9555 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13245.828 E(kin)=6091.268 temperature=3018.479 | | Etotal =7154.560 grad(E)=131.336 E(BOND)=1990.311 E(ANGL)=2776.884 | | E(DIHE)=0.000 E(IMPR)=826.425 E(VDW )=55.823 E(CDIH)=218.921 | | E(NOE )=1194.441 E(PLAN)=91.754 | ------------------------------------------------------------------------------- NBONDS: found 9583 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9661 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9594 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13348.570 E(kin)=5938.078 temperature=2942.567 | | Etotal =7410.492 grad(E)=131.300 E(BOND)=2196.458 E(ANGL)=2641.773 | | E(DIHE)=0.000 E(IMPR)=788.471 E(VDW )=55.393 E(CDIH)=271.946 | | E(NOE )=1360.973 E(PLAN)=95.477 | ------------------------------------------------------------------------------- NBONDS: found 9606 intra-atom interactions NBONDS: found 9559 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9599 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9596 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13382.532 E(kin)=6207.687 temperature=3076.170 | | Etotal =7174.845 grad(E)=130.175 E(BOND)=1965.250 E(ANGL)=2594.852 | | E(DIHE)=0.000 E(IMPR)=818.450 E(VDW )=51.982 E(CDIH)=262.202 | | E(NOE )=1362.354 E(PLAN)=119.755 | ------------------------------------------------------------------------------- NBONDS: found 9606 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9701 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9794 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13295.263 E(kin)=6119.777 temperature=3032.606 | | Etotal =7175.487 grad(E)=129.919 E(BOND)=2034.664 E(ANGL)=2480.090 | | E(DIHE)=0.000 E(IMPR)=925.121 E(VDW )=51.951 E(CDIH)=281.786 | | E(NOE )=1275.574 E(PLAN)=126.301 | ------------------------------------------------------------------------------- NBONDS: found 9818 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9929 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13414.573 E(kin)=5907.643 temperature=2927.485 | | Etotal =7506.930 grad(E)=134.288 E(BOND)=2070.790 E(ANGL)=2801.772 | | E(DIHE)=0.000 E(IMPR)=953.778 E(VDW )=55.443 E(CDIH)=261.769 | | E(NOE )=1256.501 E(PLAN)=106.878 | ------------------------------------------------------------------------------- NBONDS: found 9946 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10115 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13237.729 E(kin)=6238.842 temperature=3091.608 | | Etotal =6998.887 grad(E)=131.460 E(BOND)=2009.391 E(ANGL)=2651.165 | | E(DIHE)=0.000 E(IMPR)=789.897 E(VDW )=56.394 E(CDIH)=278.548 | | E(NOE )=1090.087 E(PLAN)=123.406 | ------------------------------------------------------------------------------- NBONDS: found 10160 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10367 intra-atom interactions NBONDS: found 10410 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13288.204 E(kin)=6166.213 temperature=3055.617 | | Etotal =7121.991 grad(E)=131.918 E(BOND)=1959.350 E(ANGL)=2650.824 | | E(DIHE)=0.000 E(IMPR)=765.674 E(VDW )=59.557 E(CDIH)=262.586 | | E(NOE )=1339.335 E(PLAN)=84.665 | ------------------------------------------------------------------------------- NBONDS: found 10415 intra-atom interactions NBONDS: found 10450 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10466 intra-atom interactions NBONDS: found 10457 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10413 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13386.138 E(kin)=6095.226 temperature=3020.440 | | Etotal =7290.913 grad(E)=130.066 E(BOND)=2097.392 E(ANGL)=2644.900 | | E(DIHE)=0.000 E(IMPR)=838.632 E(VDW )=56.611 E(CDIH)=233.639 | | E(NOE )=1320.981 E(PLAN)=98.758 | ------------------------------------------------------------------------------- NBONDS: found 10358 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10519 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10501 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13164.516 E(kin)=6258.675 temperature=3101.436 | | Etotal =6905.841 grad(E)=127.151 E(BOND)=1790.961 E(ANGL)=2711.229 | | E(DIHE)=0.000 E(IMPR)=852.830 E(VDW )=62.229 E(CDIH)=225.367 | | E(NOE )=1142.524 E(PLAN)=120.701 | ------------------------------------------------------------------------------- NBONDS: found 10564 intra-atom interactions NBONDS: found 10630 intra-atom interactions NBONDS: found 10603 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10643 intra-atom interactions NBONDS: found 10746 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13112.463 E(kin)=5831.546 temperature=2889.776 | | Etotal =7280.918 grad(E)=133.140 E(BOND)=1962.914 E(ANGL)=2752.617 | | E(DIHE)=0.000 E(IMPR)=830.886 E(VDW )=64.907 E(CDIH)=229.072 | | E(NOE )=1287.313 E(PLAN)=153.208 | ------------------------------------------------------------------------------- NBONDS: found 10832 intra-atom interactions NBONDS: found 10866 intra-atom interactions NBONDS: found 10892 intra-atom interactions NBONDS: found 10870 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10879 intra-atom interactions NBONDS: found 10939 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13304.011 E(kin)=6182.510 temperature=3063.693 | | Etotal =7121.501 grad(E)=132.084 E(BOND)=1898.718 E(ANGL)=2576.809 | | E(DIHE)=0.000 E(IMPR)=936.291 E(VDW )=68.730 E(CDIH)=295.638 | | E(NOE )=1247.139 E(PLAN)=98.176 | ------------------------------------------------------------------------------- NBONDS: found 10953 intra-atom interactions NBONDS: found 11034 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11120 intra-atom interactions NBONDS: found 11059 intra-atom interactions NBONDS: found 11048 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13237.509 E(kin)=6193.090 temperature=3068.936 | | Etotal =7044.420 grad(E)=128.899 E(BOND)=2030.743 E(ANGL)=2456.857 | | E(DIHE)=0.000 E(IMPR)=990.778 E(VDW )=72.260 E(CDIH)=270.943 | | E(NOE )=1105.417 E(PLAN)=117.422 | ------------------------------------------------------------------------------- NBONDS: found 11093 intra-atom interactions NBONDS: found 11072 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11137 intra-atom interactions NBONDS: found 11145 intra-atom interactions NBONDS: found 11131 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13242.828 E(kin)=6199.920 temperature=3072.321 | | Etotal =7042.908 grad(E)=128.206 E(BOND)=2034.376 E(ANGL)=2413.490 | | E(DIHE)=0.000 E(IMPR)=963.858 E(VDW )=75.008 E(CDIH)=218.922 | | E(NOE )=1251.308 E(PLAN)=85.946 | ------------------------------------------------------------------------------- NBONDS: found 11223 intra-atom interactions NBONDS: found 11245 intra-atom interactions NBONDS: found 11214 intra-atom interactions NBONDS: found 11231 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11392 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13269.995 E(kin)=6128.480 temperature=3036.919 | | Etotal =7141.514 grad(E)=132.127 E(BOND)=2089.693 E(ANGL)=2580.431 | | E(DIHE)=0.000 E(IMPR)=852.530 E(VDW )=80.676 E(CDIH)=239.664 | | E(NOE )=1204.632 E(PLAN)=93.888 | ------------------------------------------------------------------------------- NBONDS: found 11389 intra-atom interactions NBONDS: found 11428 intra-atom interactions NBONDS: found 11455 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11522 intra-atom interactions NBONDS: found 11490 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13411.292 E(kin)=6220.739 temperature=3082.637 | | Etotal =7190.553 grad(E)=132.653 E(BOND)=1955.863 E(ANGL)=2757.679 | | E(DIHE)=0.000 E(IMPR)=862.088 E(VDW )=76.847 E(CDIH)=239.425 | | E(NOE )=1147.454 E(PLAN)=151.196 | ------------------------------------------------------------------------------- NBONDS: found 11429 intra-atom interactions NBONDS: found 11431 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11319 intra-atom interactions NBONDS: found 11295 intra-atom interactions NBONDS: found 11214 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13283.900 E(kin)=6251.884 temperature=3098.071 | | Etotal =7032.015 grad(E)=129.552 E(BOND)=2017.504 E(ANGL)=2395.839 | | E(DIHE)=0.000 E(IMPR)=817.181 E(VDW )=76.426 E(CDIH)=274.832 | | E(NOE )=1306.386 E(PLAN)=143.847 | ------------------------------------------------------------------------------- NBONDS: found 11130 intra-atom interactions NBONDS: found 11126 intra-atom interactions NBONDS: found 11099 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11018 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10946 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13339.515 E(kin)=5998.729 temperature=2972.622 | | Etotal =7340.786 grad(E)=131.677 E(BOND)=2104.261 E(ANGL)=2654.644 | | E(DIHE)=0.000 E(IMPR)=821.073 E(VDW )=70.186 E(CDIH)=267.350 | | E(NOE )=1329.760 E(PLAN)=93.512 | ------------------------------------------------------------------------------- NBONDS: found 10861 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10726 intra-atom interactions NBONDS: found 10766 intra-atom interactions NBONDS: found 10734 intra-atom interactions NBONDS: found 10674 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13357.902 E(kin)=5909.525 temperature=2928.418 | | Etotal =7448.377 grad(E)=137.704 E(BOND)=2271.124 E(ANGL)=2841.134 | | E(DIHE)=0.000 E(IMPR)=784.382 E(VDW )=66.346 E(CDIH)=222.449 | | E(NOE )=1172.573 E(PLAN)=90.369 | ------------------------------------------------------------------------------- NBONDS: found 10598 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10462 intra-atom interactions NBONDS: found 10467 intra-atom interactions NBONDS: found 10473 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10488 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13288.906 E(kin)=6064.214 temperature=3005.073 | | Etotal =7224.692 grad(E)=133.430 E(BOND)=2064.372 E(ANGL)=2661.434 | | E(DIHE)=0.000 E(IMPR)=836.056 E(VDW )=65.584 E(CDIH)=213.551 | | E(NOE )=1272.934 E(PLAN)=110.761 | ------------------------------------------------------------------------------- NBONDS: found 10569 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10549 intra-atom interactions NBONDS: found 10537 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10408 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13330.209 E(kin)=5974.654 temperature=2960.692 | | Etotal =7355.555 grad(E)=135.569 E(BOND)=2051.499 E(ANGL)=2837.891 | | E(DIHE)=0.000 E(IMPR)=818.071 E(VDW )=65.100 E(CDIH)=226.296 | | E(NOE )=1225.667 E(PLAN)=131.032 | ------------------------------------------------------------------------------- NBONDS: found 10451 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10462 intra-atom interactions NBONDS: found 10453 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13244.979 E(kin)=6183.960 temperature=3064.412 | | Etotal =7061.019 grad(E)=131.157 E(BOND)=2106.730 E(ANGL)=2652.909 | | E(DIHE)=0.000 E(IMPR)=648.826 E(VDW )=65.589 E(CDIH)=250.804 | | E(NOE )=1194.617 E(PLAN)=141.545 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10425 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21357.676 E(kin)=6183.960 temperature=3064.412 | | Etotal =15173.716 grad(E)=324.806 E(BOND)=5266.824 E(ANGL)=6632.273 | | E(DIHE)=0.000 E(IMPR)=1622.064 E(VDW )=65.589 E(CDIH)=250.804 | | E(NOE )=1194.617 E(PLAN)=141.545 | ------------------------------------------------------------------------------- NBONDS: found 10447 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10363 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15054.553 E(kin)=6604.133 temperature=3272.625 | | Etotal =8450.420 grad(E)=233.918 E(BOND)=2542.776 E(ANGL)=3135.065 | | E(DIHE)=0.000 E(IMPR)=932.352 E(VDW )=66.520 E(CDIH)=275.078 | | E(NOE )=1388.378 E(PLAN)=110.252 | ------------------------------------------------------------------------------- NBONDS: found 10330 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10343 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10282 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14172.760 E(kin)=6037.322 temperature=2991.747 | | Etotal =8135.438 grad(E)=221.736 E(BOND)=2215.380 E(ANGL)=3003.911 | | E(DIHE)=0.000 E(IMPR)=940.825 E(VDW )=61.953 E(CDIH)=271.249 | | E(NOE )=1532.289 E(PLAN)=109.830 | ------------------------------------------------------------------------------- NBONDS: found 10353 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10309 intra-atom interactions NBONDS: found 10332 intra-atom interactions NBONDS: found 10322 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14076.934 E(kin)=5968.936 temperature=2957.859 | | Etotal =8107.998 grad(E)=229.437 E(BOND)=2268.040 E(ANGL)=3121.960 | | E(DIHE)=0.000 E(IMPR)=967.380 E(VDW )=65.379 E(CDIH)=238.253 | | E(NOE )=1329.035 E(PLAN)=117.952 | ------------------------------------------------------------------------------- NBONDS: found 10387 intra-atom interactions NBONDS: found 10395 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10368 intra-atom interactions NBONDS: found 10296 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14004.640 E(kin)=6340.593 temperature=3142.030 | | Etotal =7664.047 grad(E)=215.172 E(BOND)=2174.982 E(ANGL)=2863.273 | | E(DIHE)=0.000 E(IMPR)=964.426 E(VDW )=64.984 E(CDIH)=227.497 | | E(NOE )=1230.406 E(PLAN)=138.479 | ------------------------------------------------------------------------------- NBONDS: found 10212 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10338 intra-atom interactions NBONDS: found 10352 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14029.733 E(kin)=6006.922 temperature=2976.682 | | Etotal =8022.812 grad(E)=224.226 E(BOND)=2261.486 E(ANGL)=3039.289 | | E(DIHE)=0.000 E(IMPR)=875.327 E(VDW )=69.883 E(CDIH)=230.002 | | E(NOE )=1423.883 E(PLAN)=122.942 | ------------------------------------------------------------------------------- NBONDS: found 10335 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10344 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10367 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14041.976 E(kin)=5985.262 temperature=2965.949 | | Etotal =8056.714 grad(E)=217.027 E(BOND)=2211.873 E(ANGL)=3227.748 | | E(DIHE)=0.000 E(IMPR)=840.945 E(VDW )=70.500 E(CDIH)=248.523 | | E(NOE )=1365.533 E(PLAN)=91.592 | ------------------------------------------------------------------------------- NBONDS: found 10306 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10439 intra-atom interactions NBONDS: found 10455 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13937.952 E(kin)=6035.148 temperature=2990.669 | | Etotal =7902.805 grad(E)=216.475 E(BOND)=2375.264 E(ANGL)=2933.976 | | E(DIHE)=0.000 E(IMPR)=809.205 E(VDW )=71.139 E(CDIH)=219.846 | | E(NOE )=1361.213 E(PLAN)=132.161 | ------------------------------------------------------------------------------- NBONDS: found 10440 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10360 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 21:12:14 created by user: X-PLOR>ATOM 1 P GUA 1 14.368 -1.252 -7.817 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.606 -2.095 -8.489 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.248 -2.475 -9.904 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.109 -4.191 -7.656 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.249 0.742 -9.084 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.380 -1.355 -9.305 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 10.699 -2.318 -8.262 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.940 -3.771 -6.797 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.320 -4.234 -6.321 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.605 -3.331 -6.882 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.061 -3.921 -5.677 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.697 -3.687 -5.609 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.305 -4.454 -5.202 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.585 -2.560 -4.965 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.707 -2.381 -5.479 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.887 -2.689 -3.525 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 10.915 -3.481 -4.434 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.193 -3.717 -2.219 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.059 -3.570 -3.209 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.842 -0.074 -3.862 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.242 -3.708 -1.532 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.300 -3.847 -1.615 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 9.519 -4.193 -2.419 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.831 -4.574 -1.475 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.764 -4.247 -0.980 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 13.079 -1.787 -3.332 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.901 -3.632 -3.455 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.637 -3.323 -5.049 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.762 -1.737 -6.988 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.186 -2.837 -5.790 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 8.826 -3.103 -5.644 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 11.036 -2.126 -5.370 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.823 -3.275 -6.196 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.348 -3.961 -6.653 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.587 -3.292 -5.455 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.680 -0.557 -6.935 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.344 0.738 -8.609 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.772 1.311 -7.692 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 12.415 0.946 -6.939 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 8.523 -2.689 -7.528 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 8.884 -0.864 -7.000 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.331 -2.333 -6.395 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.671 -0.765 -6.053 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 10.020 0.698 -5.536 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.115 0.112 -5.746 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.089 -0.945 -5.259 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.040 -1.452 -4.594 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.300 0.432 -4.502 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.189 -1.962 -4.274 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.953 -0.690 -3.069 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.447 -2.827 -2.376 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.545 -2.040 -2.443 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.771 0.968 -1.392 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.304 -0.032 -2.120 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.058 -1.946 -1.721 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.032 -1.147 -2.047 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.084 -1.573 -1.490 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 8.756 -3.835 -1.912 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.568 -2.995 -2.161 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.700 -3.276 -2.978 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 11.137 -1.259 -2.491 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.189 -2.000 -4.695 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.322 -2.650 -4.176 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 9.105 -0.491 -4.291 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.719 0.506 -4.581 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.866 0.399 -5.639 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.544 0.039 -6.199 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.858 -0.318 -5.098 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 9.242 -1.846 -3.575 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.712 -1.088 -6.203 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.648 1.490 -6.616 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.752 1.831 -7.239 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.343 2.131 -7.196 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 9.139 2.018 -5.982 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.222 3.380 -5.112 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.241 2.107 -5.387 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.525 2.433 -5.764 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.064 2.387 -5.859 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 8.616 2.654 -4.811 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.439 2.935 -3.184 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.787 2.767 -3.295 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.516 2.435 -2.559 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 6.924 -0.252 -3.511 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.681 -0.943 -3.852 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.894 -0.182 -4.317 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 6.862 0.539 -3.657 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.839 2.204 -1.831 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.538 0.072 -1.731 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 8.403 -2.056 -1.230 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.867 -1.323 -0.351 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.201 -1.524 -2.177 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.371 -1.627 -0.752 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.632 -2.939 -3.034 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.834 -0.484 -3.283 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.071 2.619 -4.350 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.454 2.373 -2.683 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 5.989 2.898 -4.617 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 8.222 4.118 -2.983 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.923 3.542 -4.272 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.091 2.189 -4.311 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.567 3.359 -4.908 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.427 5.424 -5.045 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 5.906 4.906 -6.014 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.943 5.663 -4.410 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.940 4.196 -4.744 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.437 4.993 -3.786 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.961 4.078 -3.398 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.062 4.981 -3.176 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.075 5.735 -1.771 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.475 4.715 -2.861 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 4.676 3.671 -2.936 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.987 4.700 -1.438 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.596 3.787 -1.009 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.134 3.335 -1.673 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.591 2.803 -0.962 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.900 2.545 1.033 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.983 2.210 0.047 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.202 2.790 0.458 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.489 1.537 -0.261 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.356 -0.438 -0.983 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.882 -0.705 -0.725 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.823 -1.112 -0.161 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.035 -1.015 -0.049 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 6.122 0.012 -0.869 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.813 0.836 -2.686 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.032 2.688 -3.140 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.559 2.457 -2.868 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.071 4.394 -1.396 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.622 2.953 -2.598 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.422 4.955 -1.750 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.637 4.440 -1.705 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.187 4.692 -3.346 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 5.095 4.465 -2.601 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.464 5.722 -0.875 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.483 6.399 -2.925 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.922 7.981 -0.387 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.303 7.301 -3.205 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.457 6.325 -3.073 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.177 5.897 -2.535 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.508 5.895 -0.482 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.418 6.592 -1.159 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.381 6.352 -0.898 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.649 6.390 -0.038 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.747 5.968 0.138 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.639 4.505 -0.718 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.069 4.914 -0.507 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.768 4.406 0.043 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 3.365 4.083 2.079 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.322 2.404 0.705 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.195 3.046 1.654 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.240 3.105 2.437 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.401 3.414 1.069 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.978 1.715 1.861 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.700 0.993 -0.102 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 1.992 0.089 0.856 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.271 0.641 -1.525 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.971 -1.185 -1.211 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.055 2.049 -1.679 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.160 2.718 -1.657 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.835 3.164 -2.327 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.093 3.707 -1.269 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.519 5.529 -1.382 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.810 4.730 -0.836 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.354 6.156 -0.046 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.155 5.926 1.187 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.564 5.651 -1.603 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.799 5.247 -1.404 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.468 5.517 -1.436 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 2.218 7.921 0.048 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.642 7.963 0.672 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.838 7.456 -0.485 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.946 6.477 0.311 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.490 6.908 1.096 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.407 6.097 -0.345 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.520 6.536 0.117 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.547 5.983 1.852 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.025 5.970 2.553 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.289 4.694 1.607 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.786 4.181 1.175 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.241 3.362 1.898 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 0.079 3.778 3.547 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.337 3.357 1.612 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.079 2.494 2.088 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.915 1.045 2.133 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.686 2.068 3.976 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.561 1.735 2.891 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.360 1.230 2.546 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 0.121 1.115 1.516 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.063 -0.641 0.886 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.424 0.549 1.754 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.328 -0.894 -1.751 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.616 2.920 -0.426 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 0.378 3.753 2.796 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.193 3.736 -0.540 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.531 4.020 0.456 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.069 5.087 1.740 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.378 3.930 2.240 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.794 5.340 2.737 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.486 4.826 2.061 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.785 5.391 1.636 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.981 5.383 0.666 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.021 5.390 2.452 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.951 6.984 3.961 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -2.094 6.749 5.480 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -0.674 7.661 3.081 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.187 5.922 2.620 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.267 6.367 2.744 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.409 5.092 3.949 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.356 6.058 1.992 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.339 4.839 3.284 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.323 5.443 3.279 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.117 3.528 0.864 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.807 2.651 3.749 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.593 2.705 2.162 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.509 2.407 2.146 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.748 2.414 3.232 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.485 1.329 3.514 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.483 -0.113 4.061 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.268 -0.310 2.828 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.008 -0.184 4.060 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.600 -1.428 3.552 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -3.237 -0.507 2.590 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.596 -1.406 0.213 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.525 0.639 -1.077 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.429 -0.561 -0.833 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.246 1.783 -2.009 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.526 2.957 -0.767 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.758 3.741 0.344 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -1.738 3.497 0.324 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.774 3.554 2.892 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.775 3.242 2.266 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.302 3.747 3.413 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -2.684 4.190 3.853 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.810 4.590 3.313 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.256 5.056 2.490 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -3.955 4.757 1.467 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.417 5.406 3.303 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.720 6.884 2.993 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.508 5.805 4.423 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 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X-PLOR>ATOM 258 H42 CYT 8 -4.752 7.616 2.075 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -3.916 6.377 0.667 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.463 4.457 1.022 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.820 4.735 1.344 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.891 4.793 -2.177 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.721 4.545 1.541 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.008 6.414 -1.457 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.093 5.843 -0.921 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.664 5.321 2.466 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.041 5.743 -2.175 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.543 6.825 0.458 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.519 6.802 2.031 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.090 7.235 0.880 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.070 6.249 -0.299 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.954 5.498 -1.465 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.956 4.767 1.398 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -8.858 4.954 -3.527 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.156 5.437 0.703 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.039 5.364 -0.654 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.923 4.056 -1.961 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.608 4.010 -0.734 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.946 3.336 -1.812 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.259 4.157 -2.498 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.828 4.215 -1.647 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.923 4.915 1.323 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.076 5.343 -0.598 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.782 5.140 -3.779 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.055 5.420 -2.157 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.286 6.306 -2.852 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.536 5.880 -1.805 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.145 7.293 -0.991 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.646 5.337 -2.553 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.868 4.452 -0.518 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.197 4.347 -2.060 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.002 2.580 -2.852 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.087 3.950 -2.780 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.038 4.650 -4.411 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.417 4.795 -4.524 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.671 4.882 -3.587 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.290 4.683 -3.523 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.600 6.550 -1.740 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.819 6.641 -4.624 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.592 6.124 -3.545 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.580 5.288 -1.669 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.721 3.747 -0.732 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.415 5.336 -2.182 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.639 4.165 -3.893 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.007 4.009 -4.402 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.137 2.482 0.207 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.710 3.765 -0.227 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.636 3.014 0.753 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.120 3.367 -1.166 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.101 2.999 -0.393 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.695 3.848 -2.014 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.793 3.338 -4.859 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.406 4.111 -3.373 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.269 3.921 2.670 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.090 5.021 -1.381 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.642 4.695 -0.780 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.851 4.205 2.862 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.969 4.756 1.204 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.715 4.727 -4.075 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.654 4.037 0.770 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.383 5.274 -0.038 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.931 2.602 -1.227 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.199 2.974 -0.269 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -12.952 3.011 -3.483 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.793 2.851 -1.588 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.366 2.728 -0.705 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.609 1.395 -0.658 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.107 1.804 0.160 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -16.170 2.067 0.639 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.393 2.434 -4.920 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -16.043 2.615 -2.035 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.267 1.259 -2.230 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.758 0.425 -5.397 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.261 0.213 -5.305 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.244 0.026 -4.312 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.630 -1.800 -4.119 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.511 -0.094 -1.883 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -12.351 -0.307 -4.258 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.687 -0.386 -0.849 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.553 -0.962 -1.228 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.741 1.079 -3.390 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.182 0.946 -2.161 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.428 0.200 0.577 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.539 -1.514 0.341 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.247 -1.680 -3.483 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.434 -1.332 -2.406 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.496 0.781 -4.799 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.763 0.203 1.700 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.049 0.828 -6.971 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -14.534 0.520 2.202 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.134 1.714 1.132 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.130 0.994 -4.064 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -11.917 0.955 -3.203 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.929 0.632 -1.815 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.232 -1.987 -0.386 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.347 -1.616 -1.900 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -12.321 -1.354 -4.583 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -15.028 -1.228 0.145 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.384 -0.985 -1.278 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.529 -0.640 -2.363 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.073 -1.327 -2.213 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.632 -2.748 -2.516 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.840 -4.461 -1.131 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.610 -1.632 -4.950 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -13.017 -3.292 -1.334 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.569 -4.937 -3.850 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.724 -4.536 -3.679 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.766 -4.510 -5.240 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.774 -5.593 -1.064 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.273 -4.403 -3.634 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.115 -4.793 -2.682 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.584 -5.468 -3.094 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.993 -4.959 -2.182 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.328 -4.298 -2.551 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.823 -3.336 -2.581 1.00 0.00 A X-PLOR>ATOM 376 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-7.080 -1.434 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -6.706 -8.188 -3.174 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.291 -7.858 -2.673 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.914 -8.491 -0.977 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.269 -7.612 -4.970 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.610 -7.212 -2.574 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.622 -6.230 -3.801 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.191 -6.136 -1.078 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.401 -4.856 -2.836 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.227 -6.678 -3.555 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.206 -5.448 -1.569 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.230 -7.045 -0.086 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.398 -7.223 -3.026 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -7.408 -5.619 -2.099 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.851 -5.023 -1.782 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.860 -7.113 -1.118 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.551 -8.146 1.138 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.343 -9.118 -0.347 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.535 -8.625 -1.942 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.913 -7.142 -0.236 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.423 -8.047 -0.530 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.957 -8.107 1.082 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.234 -7.351 -0.423 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.810 -7.077 1.230 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.547 -6.419 -0.126 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.383 -7.748 0.851 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.703 -6.911 0.050 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.221 -6.179 -1.758 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.642 -7.353 -0.643 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.657 -6.933 2.207 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.372 -5.323 3.093 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.077 -6.520 4.477 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.504 -5.305 3.036 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.765 -5.938 4.073 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.940 -6.037 3.783 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.893 -7.323 4.444 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.069 -7.056 4.972 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.340 -6.887 5.779 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.316 -7.269 2.650 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.157 -6.851 -1.050 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.815 -6.127 0.742 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.348 -4.719 0.097 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.101 -6.926 0.742 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.449 -8.112 0.514 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.868 -6.780 0.647 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.476 -8.328 0.321 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.910 -6.153 1.111 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -4.143 -5.581 1.421 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.338 -6.272 0.772 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.410 -7.985 2.090 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.721 -8.209 3.093 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.711 -7.672 2.671 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.162 -6.541 1.685 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.375 -6.837 2.644 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.381 -6.492 1.169 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.170 -6.142 1.983 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.464 -6.012 2.405 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.581 -6.314 2.888 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.593 -5.130 2.398 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.863 -5.357 3.371 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.990 -4.213 1.011 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.832 -3.906 2.906 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.163 -4.328 2.284 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.750 -4.351 0.224 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.535 -2.902 2.032 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.893 -2.275 3.451 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.150 -3.741 2.478 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.605 -3.982 -0.512 1.00 0.00 A X-PLOR>ATOM 477 N4 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H5' CYT 16 -0.826 -4.783 4.914 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.645 -4.419 4.078 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.460 -3.313 6.178 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.487 -3.137 6.067 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.101 -1.531 6.269 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.362 -2.393 4.683 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.768 -1.373 3.211 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.662 -2.709 3.913 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.806 -2.774 2.419 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.260 -3.615 1.473 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.114 -1.024 4.216 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.052 -1.065 2.873 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.150 -1.160 2.542 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.095 -3.128 1.321 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.082 -2.522 -0.131 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.231 -2.250 -0.548 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.824 -1.682 -0.104 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.402 -4.078 1.724 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.697 -2.582 0.596 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.015 -2.169 5.810 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.433 -1.029 5.049 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.175 -2.320 4.346 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 -0.094 -1.694 5.210 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.157 -3.146 5.504 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.546 -2.963 3.796 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.645 -2.633 5.544 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 -0.276 -2.543 7.164 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.601 -2.896 8.270 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 -0.062 -2.625 8.512 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.825 -2.659 5.987 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 2.628 -3.125 6.358 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.477 -1.344 6.179 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.774 -1.794 6.505 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.378 -0.136 6.091 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.433 -1.040 5.365 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.197 0.488 5.273 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.307 0.668 5.605 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.909 0.693 5.341 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.650 -0.787 3.384 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.491 -1.935 2.596 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.542 -1.247 3.125 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.043 -0.439 3.898 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.850 1.472 3.952 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.071 -0.699 2.263 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.812 -2.555 0.616 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.729 -1.237 -0.444 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.478 -1.815 0.242 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.291 -1.521 0.108 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 2.197 -3.177 2.154 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.631 -1.959 2.311 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.373 0.901 5.575 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.174 0.963 4.196 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.639 0.211 5.789 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.056 0.244 5.272 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.726 -0.470 5.614 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.505 -1.345 4.603 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.077 0.602 6.202 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.062 -0.201 7.622 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.260 -0.450 8.220 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.400 -1.730 8.091 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.916 0.449 6.504 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.386 -0.052 6.795 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.296 -0.079 5.801 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.672 -1.045 6.941 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.186 0.264 5.406 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.723 0.512 5.565 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.979 0.064 4.738 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.199 1.334 4.834 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.027 1.039 3.531 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 3.978 -0.011 3.767 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.709 -1.753 3.349 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.353 -1.300 3.186 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.441 -0.544 3.157 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.718 0.192 2.862 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.596 -0.554 2.008 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.148 0.097 0.857 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.265 -1.201 3.012 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.291 -2.536 1.104 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.182 -1.229 2.987 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.408 -1.803 2.264 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.459 0.900 4.476 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.839 -0.026 3.921 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.600 -1.556 4.348 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.099 2.802 4.725 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.328 -2.020 5.361 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.598 -0.330 4.920 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.664 0.615 5.912 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.975 1.569 7.393 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.657 1.047 7.066 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.433 0.898 7.622 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 7.257 0.767 5.446 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.117 1.112 5.525 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.388 1.328 6.024 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.720 0.201 5.297 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.786 0.969 4.849 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.764 1.397 4.634 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.701 2.778 3.806 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.156 1.991 3.297 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.428 1.410 3.368 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 8.115 -0.648 3.319 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.770 1.196 1.983 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.928 -0.762 0.536 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.624 -1.034 0.055 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.156 1.295 0.004 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.761 1.380 -0.011 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.982 0.828 -0.675 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.401 -1.040 -0.166 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.534 -2.302 -0.260 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.370 -3.081 1.389 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.502 -3.090 0.315 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.220 -1.330 1.634 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.926 0.897 2.353 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.404 0.083 2.686 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.439 -0.180 2.921 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.327 2.268 3.555 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.792 0.916 3.480 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.763 1.520 4.194 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.234 3.054 3.394 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.640 0.604 4.958 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.954 0.506 3.398 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 9.622 0.283 4.642 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.134 2.085 5.504 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.028 2.312 6.201 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.202 0.989 6.500 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.768 2.394 4.187 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.211 2.473 4.001 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 10.243 2.126 3.598 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.883 3.136 3.572 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.346 0.105 3.586 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.475 0.985 2.739 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.740 1.804 2.306 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.791 1.951 1.508 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.737 2.476 0.587 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.500 -0.139 1.337 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.058 -0.843 1.755 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.115 0.786 2.660 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.229 -2.553 1.621 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.230 0.093 -0.447 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.439 -3.442 0.359 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.517 -3.001 1.281 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.816 -2.485 1.068 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.449 -2.462 0.485 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.553 -3.114 -0.555 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.309 1.415 2.197 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 9.142 -0.428 2.469 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.282 2.170 1.502 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.143 0.792 1.800 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.700 2.611 1.055 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.116 1.890 0.412 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.298 1.103 2.911 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.490 -0.012 3.156 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.256 1.788 2.555 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.017 0.373 3.755 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.659 2.909 4.236 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.335 -0.398 5.190 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.243 1.155 2.586 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.344 -0.349 1.123 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.964 1.961 2.365 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.439 2.672 2.497 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 14.274 -1.145 1.464 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.962 -1.418 1.746 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.796 2.150 0.512 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.844 -1.280 -0.345 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.684 -0.285 -1.160 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.415 -1.460 -1.219 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.647 -0.176 0.991 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.370 -1.733 0.353 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.459 -3.292 -0.263 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.350 -1.282 -1.282 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.375 -3.468 0.565 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.331 -2.645 0.522 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 9.745 -2.726 0.044 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.621 -3.332 0.876 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 8.348 -3.432 -1.001 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.947 -3.452 1.272 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.340 -0.628 1.118 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.145 -2.424 0.653 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.377 -1.653 -0.895 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.167 -1.461 0.430 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.888 2.816 -0.608 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.140 0.836 1.602 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.199 -1.669 3.051 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.526 -0.824 1.330 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.059 -3.630 2.056 1.00 0.00 A X-PLOR>END X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" X-PLOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: X-PLOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA A 1 -7.287 3.001 1.929 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA A 1 -6.925 0.604 1.331 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA A 1 -7.891 0.271 3.670 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA A 1 -7.697 1.209 3.618 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA A 1 -5.580 0.938 1.002 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA A 1 -5.416 2.004 1.161 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA A 1 -5.386 0.702 -0.044 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA A 1 -4.623 0.154 1.868 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA A 1 -4.659 0.583 2.870 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA A 1 -5.001 -1.251 1.821 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA A 1 -3.984 -2.001 1.185 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA A 1 -3.471 -2.568 1.963 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA A 1 -4.616 -2.949 0.274 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA A 1 -5.336 -2.644 -0.856 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA A 1 -5.589 -1.403 -1.325 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA A 1 -6.308 -1.430 -2.435 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA A 1 -6.651 -0.281 -3.037 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA A 1 -6.360 0.602 -2.644 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA A 1 -7.200 -0.300 -3.885 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA A 1 -6.746 -2.584 -3.037 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA A 1 -7.290 -2.491 -3.883 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA A 1 -6.498 -3.873 -2.572 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA A 1 -6.941 -4.847 -3.193 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA A 1 -5.726 -3.859 -1.381 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA A 1 -5.262 -4.906 -0.597 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA A 1 -4.611 -4.319 0.370 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA A 1 -4.118 -4.857 1.166 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA A 1 -3.058 -1.005 0.492 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA A 1 -3.414 -0.752 -0.509 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA A 1 -1.747 -1.535 0.490 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA A 1 -1.427 -1.502 -0.411 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA A 1 -3.167 0.196 1.422 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA A 1 -2.924 1.135 0.925 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA A 1 -2.280 0.098 2.530 1.00 0.00 A X-PLOR>ATOM 37 P GUA A 2 -1.525 1.412 3.063 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA A 2 -1.232 1.203 4.504 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA A 2 -2.304 2.603 2.639 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA A 2 -0.142 1.411 2.272 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA A 2 0.666 0.239 2.213 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA A 2 0.352 -0.464 2.986 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA A 2 1.710 0.503 2.377 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA A 2 0.533 -0.417 0.860 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA A 2 -0.196 -1.223 0.953 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA A 2 0.161 0.594 -0.116 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA A 2 0.862 0.374 -1.326 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA A 2 0.119 0.350 -2.123 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA A 2 1.737 1.518 -1.563 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA A 2 2.040 2.518 -0.669 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA A 2 1.579 2.619 0.596 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA A 2 2.048 3.693 1.210 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA A 2 1.690 3.947 2.477 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA A 2 1.064 3.320 2.961 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA A 2 2.047 4.767 2.948 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA A 2 2.902 4.597 0.627 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA A 2 3.200 5.384 1.186 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA A 2 3.391 4.514 -0.674 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA A 2 4.158 5.385 -1.101 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA A 2 2.895 3.365 -1.345 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA A 2 3.126 2.906 -2.635 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA A 2 2.420 1.812 -2.717 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA A 2 2.378 1.198 -3.605 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA A 2 1.608 -0.953 -1.196 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA A 2 2.569 -0.928 -1.714 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA A 2 0.764 -1.990 -1.658 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA A 2 1.202 -2.402 -2.403 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA A 2 1.810 -1.038 0.312 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA A 2 2.697 -0.502 0.648 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA A 2 1.967 -2.380 0.757 1.00 0.00 A X-PLOR>ATOM 71 P CYT A 3 3.400 -3.096 0.634 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT A 3 3.659 -3.327 -0.810 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT A 3 3.432 -4.243 1.577 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT A 3 4.426 -1.993 1.151 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT A 3 5.790 -2.014 0.742 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT A 3 5.850 -1.919 -0.343 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT A 3 6.251 -2.954 1.042 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT A 3 6.542 -0.872 1.383 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT A 3 7.191 -1.294 2.151 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT A 3 7.258 -0.146 0.348 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT A 3 6.633 1.103 0.118 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT A 3 7.329 1.874 0.452 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT A 3 6.441 1.262 -1.331 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT A 3 6.389 2.505 -1.899 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT A 3 6.490 3.389 -1.269 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT A 3 6.313 0.119 -2.123 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT A 3 6.364 -0.995 -1.580 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT A 3 6.137 0.255 -3.457 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT A 3 6.087 1.473 -4.002 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT A 3 5.912 1.559 -5.323 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT A 3 5.870 2.465 -5.769 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT A 3 5.821 0.719 -5.876 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT A 3 6.215 2.656 -3.218 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT A 3 6.173 3.645 -3.674 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT A 3 5.331 1.120 0.916 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT A 3 4.494 0.731 0.332 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT A 3 5.107 2.436 1.385 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT A 3 5.166 2.411 2.340 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT A 3 5.672 0.177 2.063 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT A 3 4.789 -0.265 2.522 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT A 3 6.373 0.840 3.110 1.00 0.00 A X-PLOR>ATOM 102 P ADE A 4 5.658 1.062 4.533 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE A 4 5.083 2.431 4.531 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE A 4 4.777 -0.104 4.797 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE A 4 6.856 1.030 5.584 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE A 4 8.174 1.426 5.211 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE A 4 8.858 1.262 6.044 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE A 4 8.182 2.483 4.948 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE A 4 8.639 0.621 4.022 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE A 4 7.869 -0.121 3.811 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE A 4 8.883 1.534 2.915 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE A 4 10.240 1.466 2.530 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE A 4 10.284 0.866 1.620 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE A 4 10.695 2.818 2.205 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE A 4 10.796 3.360 0.946 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE A 4 10.502 2.765 -0.224 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE A 4 10.723 3.595 -1.243 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE A 4 10.509 3.189 -2.232 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE A 4 11.172 4.857 -1.224 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE A 4 11.458 5.425 -0.030 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE A 4 11.905 6.683 -0.012 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE A 4 12.125 7.128 0.868 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE A 4 12.022 7.190 -0.878 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE A 4 11.266 4.649 1.127 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE A 4 11.456 4.917 2.475 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE A 4 11.104 3.804 3.070 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE A 4 11.132 3.674 4.142 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE A 4 10.995 0.815 3.685 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE A 4 11.278 1.544 4.447 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE A 4 12.103 0.114 3.159 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE A 4 12.031 0.142 2.205 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE A 4 9.941 -0.146 4.222 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE A 4 10.102 -0.403 5.268 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE A 4 9.927 -1.379 3.513 1.00 0.00 A X-PLOR>ATOM 135 P GUA A 5 11.226 -2.325 3.530 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA A 5 10.756 -3.718 3.738 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA A 5 12.221 -1.741 4.465 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA A 5 11.801 -2.215 2.049 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA A 5 11.301 -3.047 1.005 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA A 5 10.315 -2.697 0.696 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA A 5 11.218 -4.074 1.359 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA A 5 12.235 -3.011 -0.180 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA A 5 11.726 -3.494 -1.016 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA A 5 12.593 -1.626 -0.437 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA A 5 13.978 -1.440 -0.236 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA A 5 14.431 -1.349 -1.223 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA A 5 14.171 -0.172 0.461 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA A 5 14.385 1.053 -0.125 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA A 5 14.458 1.295 -1.452 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA A 5 14.673 2.575 -1.710 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA A 5 14.774 2.993 -2.980 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA A 5 14.686 2.332 -3.738 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA A 5 14.941 3.970 -3.177 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA A 5 14.804 3.541 -0.741 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA A 5 14.966 4.489 -1.049 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA A 5 14.732 3.314 0.630 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA A 5 14.864 4.259 1.418 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA A 5 14.502 1.944 0.921 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA A 5 14.366 1.294 2.140 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA A 5 14.172 0.045 1.818 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA A 5 14.021 -0.737 2.546 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA A 5 14.495 -2.664 0.519 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA A 5 14.405 -2.543 1.599 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA A 5 15.822 -2.925 0.107 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA A 5 16.091 -2.194 -0.446 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA A 5 13.553 -3.752 0.019 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA A 5 13.446 -4.567 0.734 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA A 5 14.015 -4.355 -1.188 1.00 0.00 A X-PLOR>ATOM 169 P GUA A 6 14.246 -3.452 -2.499 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA A 6 12.966 -2.757 -2.788 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA A 6 14.873 -4.300 -3.545 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA A 6 15.310 -2.359 -2.037 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA A 6 16.689 -2.485 -2.371 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA A 6 16.793 -2.696 -3.436 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA A 6 17.134 -3.302 -1.803 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA A 6 17.419 -1.203 -2.044 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA A 6 17.309 -0.539 -2.901 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA A 6 16.864 -0.661 -0.812 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA A 6 17.889 -0.502 0.146 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA A 6 18.177 0.550 0.132 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA A 6 17.339 -0.802 1.465 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA A 6 16.924 0.114 2.403 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA A 6 16.954 1.458 2.269 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA A 6 16.488 2.073 3.344 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA A 6 16.447 3.413 3.382 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA A 6 16.771 3.949 2.589 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA A 6 16.092 3.886 4.201 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA A 6 16.028 1.421 4.463 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA A 6 15.692 1.989 5.227 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA A 6 15.988 0.039 4.623 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA A 6 15.554 -0.447 5.675 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA A 6 16.487 -0.635 3.477 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA A 6 16.624 -1.992 3.219 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA A 6 17.131 -2.042 2.018 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA A 6 17.364 -2.966 1.510 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA A 6 19.032 -1.418 -0.280 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA A 6 18.887 -2.439 0.077 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA A 6 20.250 -0.852 0.163 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA A 6 20.329 -1.042 1.098 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA A 6 18.919 -1.357 -1.800 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA A 6 19.309 -2.254 -2.280 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA A 6 19.656 -0.272 -2.356 1.00 0.00 A X-PLOR>ATOM 203 P GUA A 7 19.300 1.239 -1.935 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA A 7 20.290 2.126 -2.596 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA A 7 17.849 1.465 -2.159 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA A 7 19.573 1.279 -0.366 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA A 7 19.943 2.492 0.283 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA A 7 19.424 3.331 -0.181 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA A 7 21.017 2.645 0.192 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA A 7 19.579 2.430 1.748 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA A 7 18.758 3.128 1.917 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA A 7 19.256 1.058 2.083 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA A 7 19.680 0.775 3.402 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA A 7 18.786 0.511 3.969 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA A 7 20.540 -0.403 3.360 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA A 7 20.195 -1.678 3.741 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA A 7 18.995 -2.064 4.224 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA A 7 18.966 -3.356 4.504 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA A 7 17.846 -3.908 4.995 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA A 7 17.029 -3.335 5.151 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA A 7 17.820 -4.894 5.213 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA A 7 20.032 -4.204 4.322 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA A 7 19.901 -5.175 4.569 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA A 7 21.277 -3.829 3.826 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA A 7 22.171 -4.675 3.701 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA A 7 21.322 -2.442 3.522 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA A 7 22.355 -1.664 3.015 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA A 7 21.844 -0.466 2.936 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA A 7 22.393 0.391 2.574 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA A 7 20.365 2.019 3.971 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA A 7 21.278 1.762 4.512 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA A 7 19.432 2.711 4.779 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA A 7 19.594 2.452 5.686 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA A 7 20.694 2.815 2.711 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA A 7 21.677 2.577 2.307 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA A 7 20.701 4.214 2.969 1.00 0.00 A X-PLOR>ATOM 237 P CYT A 8 21.387 5.218 1.917 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT A 8 21.137 6.600 2.399 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT A 8 20.959 4.831 0.549 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT A 8 22.945 4.921 2.060 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT A 8 23.809 4.990 0.929 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT A 8 24.836 5.146 1.260 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT A 8 23.513 5.821 0.289 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT A 8 23.730 3.708 0.136 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT A 8 23.097 3.013 0.689 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT A 8 23.240 4.008 -1.195 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT A 8 23.826 3.122 -2.130 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT A 8 23.010 2.563 -2.589 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT A 8 24.474 3.917 -3.186 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT A 8 25.261 3.311 -4.127 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT A 8 25.407 2.232 -4.092 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT A 8 24.275 5.302 -3.218 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT A 8 23.557 5.827 -2.355 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT A 8 24.871 6.032 -4.189 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT A 8 25.636 5.431 -5.102 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT A 8 26.202 6.191 -6.043 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT A 8 26.787 5.769 -6.750 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT A 8 26.045 7.189 -6.049 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT A 8 25.855 4.023 -5.094 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT A 8 26.482 3.543 -5.846 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT A 8 24.792 2.205 -1.376 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT A 8 25.719 2.051 -1.932 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT A 8 24.121 0.994 -1.088 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT A 8 24.064 0.502 -1.907 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT A 8 25.056 3.004 -0.103 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT A 8 25.876 3.713 -0.214 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT A 8 25.408 2.161 0.987 1.00 0.00 A X-PLOR>ATOM 268 P URI A 9 25.281 2.709 2.493 1.00 0.00 A X-PLOR>ATOM 269 O1P URI A 9 26.253 3.821 2.648 1.00 0.00 A X-PLOR>ATOM 270 O2P URI A 9 23.846 2.942 2.792 1.00 0.00 A X-PLOR>ATOM 271 O5' URI A 9 25.784 1.488 3.385 1.00 0.00 A X-PLOR>ATOM 272 C5' URI A 9 26.772 0.586 2.896 1.00 0.00 A X-PLOR>ATOM 273 H5' URI A 9 26.330 -0.074 2.149 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI A 9 27.161 -0.015 3.716 1.00 0.00 A X-PLOR>ATOM 275 C4' URI A 9 27.909 1.356 2.269 1.00 0.00 A X-PLOR>ATOM 276 H4' URI A 9 27.628 1.590 1.243 1.00 0.00 A X-PLOR>ATOM 277 O4' URI A 9 28.181 2.530 3.076 1.00 0.00 A X-PLOR>ATOM 278 C1' URI A 9 29.563 2.834 3.023 1.00 0.00 A X-PLOR>ATOM 279 H1' URI A 9 29.649 3.832 2.592 1.00 0.00 A X-PLOR>ATOM 280 N1 URI A 9 30.076 2.894 4.398 1.00 0.00 A X-PLOR>ATOM 281 C6 URI A 9 30.484 4.085 4.952 1.00 0.00 A X-PLOR>ATOM 282 H6 URI A 9 30.418 4.993 4.353 1.00 0.00 A X-PLOR>ATOM 283 C2 URI A 9 30.136 1.714 5.117 1.00 0.00 A X-PLOR>ATOM 284 O2 URI A 9 29.780 0.642 4.660 1.00 0.00 A X-PLOR>ATOM 285 N3 URI A 9 30.627 1.838 6.393 1.00 0.00 A X-PLOR>ATOM 286 H3 URI A 9 30.684 0.989 6.938 1.00 0.00 A X-PLOR>ATOM 287 C4 URI A 9 31.053 2.995 7.010 1.00 0.00 A X-PLOR>ATOM 288 O4 URI A 9 31.471 2.947 8.168 1.00 0.00 A X-PLOR>ATOM 289 C5 URI A 9 30.957 4.169 6.200 1.00 0.00 A X-PLOR>ATOM 290 H5 URI A 9 31.271 5.134 6.599 1.00 0.00 A X-PLOR>ATOM 291 C2' URI A 9 30.247 1.776 2.155 1.00 0.00 A X-PLOR>ATOM 292 H2' URI A 9 31.208 1.472 2.575 1.00 0.00 A X-PLOR>ATOM 293 O2' URI A 9 30.363 2.288 0.842 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI A 9 30.271 3.239 0.900 1.00 0.00 A X-PLOR>ATOM 295 C3' URI A 9 29.245 0.629 2.220 1.00 0.00 A X-PLOR>ATOM 296 H3' URI A 9 29.389 0.006 3.103 1.00 0.00 A X-PLOR>ATOM 297 O3' URI A 9 29.361 -0.251 1.102 1.00 0.00 A X-PLOR>ATOM 298 P CYT A 10 28.590 0.078 -0.271 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT A 10 29.047 1.410 -0.742 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT A 10 27.140 -0.168 -0.063 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT A 10 29.139 -1.017 -1.289 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT A 10 29.964 -2.086 -0.836 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT A 10 29.572 -2.481 0.102 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT A 10 30.979 -1.726 -0.671 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT A 10 29.996 -3.191 -1.865 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT A 10 29.765 -4.126 -1.354 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT A 10 29.062 -2.862 -2.930 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT A 10 29.637 -3.170 -4.186 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT A 10 28.907 -3.767 -4.733 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT A 10 29.838 -1.914 -4.924 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT A 10 29.518 -1.823 -6.250 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT A 10 29.110 -2.692 -6.766 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT A 10 30.363 -0.810 -4.246 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT A 10 30.644 -0.923 -3.044 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT A 10 30.550 0.349 -4.918 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT A 10 30.234 0.429 -6.213 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT A 10 30.434 1.592 -6.836 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT A 10 30.205 1.685 -7.815 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT A 10 30.813 2.380 -6.330 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT A 10 29.698 -0.681 -6.928 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT A 10 29.444 -0.605 -7.985 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT A 10 30.927 -3.945 -3.922 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT A 10 31.689 -3.729 -4.673 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT A 10 30.616 -5.322 -3.837 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT A 10 31.017 -5.754 -4.591 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT A 10 31.335 -3.388 -2.564 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT A 10 31.892 -2.455 -2.642 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT A 10 32.172 -4.288 -1.847 1.00 0.00 A X-PLOR>ATOM 329 P ADE A 11 33.709 -4.465 -2.284 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE A 11 33.741 -4.598 -3.762 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE A 11 34.315 -5.525 -1.438 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE A 11 34.381 -3.073 -1.898 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE A 11 34.878 -2.196 -2.904 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE A 11 34.056 -1.858 -3.537 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE A 11 35.609 -2.717 -3.521 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE A 11 35.539 -0.997 -2.267 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE A 11 35.289 -0.122 -2.868 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE A 11 35.095 -0.902 -0.886 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE A 11 36.154 -1.258 -0.016 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE A 11 36.440 -0.356 0.525 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE A 11 35.643 -2.223 0.956 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE A 11 35.341 -1.970 2.272 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE A 11 35.452 -0.798 2.923 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE A 11 35.068 -0.926 4.193 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE A 11 35.128 -0.019 4.793 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE A 11 34.621 -2.014 4.835 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE A 11 34.522 -3.176 4.151 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE A 11 34.076 -4.259 4.793 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE A 11 33.994 -5.138 4.304 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE A 11 33.822 -4.198 5.769 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE A 11 34.898 -3.172 2.796 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE A 11 34.919 -4.166 1.827 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE A 11 35.368 -3.554 0.758 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE A 11 35.507 -4.050 -0.191 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE A 11 37.295 -1.799 -0.876 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE A 11 37.216 -2.879 -1.019 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE A 11 38.523 -1.413 -0.288 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE A 11 38.830 -2.149 0.242 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE A 11 37.058 -1.063 -2.188 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE A 11 37.482 -1.586 -3.044 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE A 11 37.641 0.236 -2.192 1.00 0.00 A X-PLOR>ATOM 362 P URI A 12 37.101 1.357 -1.175 1.00 0.00 A X-PLOR>ATOM 363 O1P URI A 12 37.786 2.630 -1.515 1.00 0.00 A X-PLOR>ATOM 364 O2P URI A 12 35.617 1.303 -1.163 1.00 0.00 A X-PLOR>ATOM 365 O5' URI A 12 37.632 0.874 0.248 1.00 0.00 A X-PLOR>ATOM 366 C5' URI A 12 38.304 1.775 1.124 1.00 0.00 A X-PLOR>ATOM 367 H5' URI A 12 37.660 2.012 1.972 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI A 12 38.545 2.695 0.594 1.00 0.00 A X-PLOR>ATOM 369 C4' URI A 12 39.582 1.150 1.630 1.00 0.00 A X-PLOR>ATOM 370 H4' URI A 12 40.290 1.130 0.800 1.00 0.00 A X-PLOR>ATOM 371 O4' URI A 12 40.050 1.915 2.777 1.00 0.00 A X-PLOR>ATOM 372 C1' URI A 12 40.034 1.104 3.934 1.00 0.00 A X-PLOR>ATOM 373 H1' URI A 12 41.066 0.823 4.144 1.00 0.00 A X-PLOR>ATOM 374 N1 URI A 12 39.542 1.910 5.060 1.00 0.00 A X-PLOR>ATOM 375 C6 URI A 12 40.094 1.794 6.315 1.00 0.00 A X-PLOR>ATOM 376 H6 URI A 12 40.911 1.088 6.466 1.00 0.00 A X-PLOR>ATOM 377 C2 URI A 12 38.505 2.791 4.815 1.00 0.00 A X-PLOR>ATOM 378 O2 URI A 12 37.994 2.920 3.716 1.00 0.00 A X-PLOR>ATOM 379 N3 URI A 12 38.090 3.515 5.905 1.00 0.00 A X-PLOR>ATOM 380 H3 URI A 12 37.333 4.166 5.753 1.00 0.00 A X-PLOR>ATOM 381 C4 URI A 12 38.595 3.449 7.187 1.00 0.00 A X-PLOR>ATOM 382 O4 URI A 12 38.113 4.164 8.067 1.00 0.00 A X-PLOR>ATOM 383 C5 URI A 12 39.665 2.515 7.355 1.00 0.00 A X-PLOR>ATOM 384 H5 URI A 12 40.131 2.391 8.333 1.00 0.00 A X-PLOR>ATOM 385 C2' URI A 12 39.162 -0.107 3.613 1.00 0.00 A X-PLOR>ATOM 386 H2' URI A 12 38.103 0.102 3.782 1.00 0.00 A X-PLOR>ATOM 387 O2' URI A 12 39.630 -1.211 4.363 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI A 12 40.232 -1.702 3.803 1.00 0.00 A X-PLOR>ATOM 389 C3' URI A 12 39.446 -0.285 2.127 1.00 0.00 A X-PLOR>ATOM 390 H3' URI A 12 38.649 -0.816 1.609 1.00 0.00 A X-PLOR>ATOM 391 O3' URI A 12 40.634 -1.032 1.892 1.00 0.00 A X-PLOR>ATOM 392 P ADE A 13 40.592 -2.637 1.965 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE A 13 39.171 -3.050 1.842 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE A 13 41.382 -3.070 3.145 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE A 13 41.360 -3.105 0.650 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE A 13 41.387 -2.285 -0.516 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE A 13 41.505 -1.240 -0.228 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE A 13 40.455 -2.398 -1.069 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE A 13 42.538 -2.688 -1.405 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE A 13 42.934 -3.628 -1.018 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE A 13 42.050 -2.785 -2.771 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE A 13 42.912 -2.077 -3.629 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE A 13 43.640 -2.792 -4.016 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE A 13 42.130 -1.565 -4.754 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE A 13 41.857 -0.244 -5.019 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE A 13 42.247 0.828 -4.306 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE A 13 41.797 1.951 -4.861 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE A 13 42.069 2.871 -4.343 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE A 13 41.056 2.110 -5.967 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE A 13 40.680 1.011 -6.660 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE A 13 39.942 1.171 -7.761 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE A 13 39.650 0.365 -8.294 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE A 13 39.679 2.100 -8.060 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE A 13 41.095 -0.242 -6.174 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE A 13 40.891 -1.537 -6.630 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE A 13 41.522 -2.281 -5.755 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE A 13 41.560 -3.359 -5.816 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE A 13 43.561 -0.992 -2.778 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE A 13 42.917 -0.115 -2.683 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE A 13 44.826 -0.685 -3.332 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE A 13 45.047 0.206 -3.063 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE A 13 43.706 -1.703 -1.434 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE A 13 43.667 -1.013 -0.593 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE A 13 44.950 -2.383 -1.319 1.00 0.00 A X-PLOR>ATOM 425 P ADE A 14 45.364 -3.045 0.085 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE A 14 44.955 -4.472 0.037 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE A 14 46.779 -2.698 0.373 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE A 14 44.434 -2.303 1.146 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE A 14 44.959 -1.297 2.008 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE A 14 45.744 -1.722 2.634 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE A 14 44.167 -0.909 2.647 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE A 14 45.533 -0.161 1.194 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE A 14 46.119 -0.593 0.383 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE A 14 44.455 0.696 0.740 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE A 14 44.919 2.031 0.647 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE A 14 44.828 2.325 -0.400 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE A 14 44.027 2.883 1.431 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE A 14 42.975 3.623 0.946 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE A 14 42.558 3.709 -0.331 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE A 14 41.507 4.522 -0.429 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE A 14 41.106 4.648 -1.435 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE A 14 40.874 5.206 0.533 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE A 14 41.319 5.098 1.806 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE A 14 40.687 5.782 2.763 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE A 14 41.001 5.717 3.721 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE A 14 39.896 6.365 2.530 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE A 14 42.428 4.265 2.043 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE A 14 43.121 3.936 3.200 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE A 14 44.056 3.117 2.784 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE A 14 44.784 2.668 3.445 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE A 14 46.373 2.062 1.125 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE A 14 46.574 2.936 1.747 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE A 14 47.218 1.990 -0.007 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE A 14 47.201 2.848 -0.431 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE A 14 46.453 0.783 1.952 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE A 14 46.124 0.927 2.980 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE A 14 47.777 0.271 2.029 1.00 0.00 A X-PLOR>ATOM 458 P CYT A 15 48.115 -0.906 3.071 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT A 15 48.131 -2.181 2.310 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT A 15 47.217 -0.762 4.244 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT A 15 49.605 -0.591 3.539 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT A 15 50.164 0.709 3.373 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT A 15 50.532 0.824 2.353 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT A 15 50.993 0.846 4.066 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT A 15 49.118 1.763 3.646 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT A 15 48.611 1.974 2.704 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT A 15 48.229 1.273 4.689 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT A 15 48.314 2.110 5.824 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT A 15 47.421 2.736 5.828 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT A 15 48.285 1.265 7.028 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT A 15 47.209 1.285 7.871 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT A 15 46.362 1.933 7.648 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT A 15 49.379 0.440 7.298 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT A 15 50.340 0.443 6.514 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT A 15 49.362 -0.339 8.404 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT A 15 48.308 -0.313 9.222 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT A 15 48.335 -1.098 10.301 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT A 15 47.553 -1.103 10.941 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT A 15 49.137 -1.687 10.479 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT A 15 47.178 0.519 8.970 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT A 15 46.322 0.531 9.644 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT A 15 49.592 2.930 5.674 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT A 15 50.465 2.389 6.044 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT A 15 49.406 4.177 6.316 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT A 15 49.171 3.996 7.226 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT A 15 49.660 3.092 4.160 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT A 15 50.672 3.280 3.804 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT A 15 48.873 4.186 3.703 1.00 0.00 A X-PLOR>ATOM 489 P CYT A 16 49.152 4.816 2.251 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT A 16 47.848 4.903 1.546 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT A 16 49.976 6.039 2.424 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT A 16 50.040 3.715 1.518 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT A 16 49.810 3.379 0.153 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT A 16 49.343 4.220 -0.359 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT A 16 49.150 2.515 0.092 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT A 16 51.117 3.047 -0.527 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT A 16 51.837 3.818 -0.252 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT A 16 51.519 1.706 -0.128 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT A 16 51.534 0.854 -1.257 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT A 16 52.579 0.708 -1.534 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT A 16 50.979 -0.450 -0.862 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT A 16 50.321 -1.233 -1.768 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT A 16 50.204 -0.887 -2.795 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT A 16 51.137 -0.877 0.458 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT A 16 51.738 -0.144 1.257 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT A 16 50.631 -2.075 0.830 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT A 16 49.990 -2.834 -0.062 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT A 16 49.508 -4.009 0.348 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT A 16 49.018 -4.608 -0.301 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT A 16 49.634 -4.299 1.307 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT A 16 49.815 -2.422 -1.415 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT A 16 49.289 -3.050 -2.135 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT A 16 50.741 1.560 -2.352 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT A 16 49.669 1.373 -2.259 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT A 16 51.259 1.167 -3.609 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT A 16 51.081 1.878 -4.225 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT A 16 51.063 3.017 -2.051 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT A 16 50.313 3.703 -2.442 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT A 16 52.302 3.420 -2.624 1.00 0.00 A X-PLOR>ATOM 520 P CYT A 17 52.636 4.984 -2.780 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT A 17 52.311 5.639 -1.488 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT A 17 52.002 5.473 -4.031 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT A 17 54.217 5.023 -2.973 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT A 17 54.826 4.487 -4.144 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT A 17 55.910 4.561 -4.062 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT A 17 54.497 5.045 -5.019 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT A 17 54.438 3.037 -4.313 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT A 17 53.379 2.946 -4.070 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT A 17 54.763 2.620 -5.667 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT A 17 55.304 1.312 -5.651 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT A 17 54.739 0.724 -6.375 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT A 17 56.698 1.382 -6.114 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT A 17 57.259 2.577 -6.471 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT A 17 56.666 3.489 -6.411 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT A 17 57.444 0.203 -6.183 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT A 17 56.909 -0.865 -5.852 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT A 17 58.727 0.257 -6.610 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT A 17 59.266 1.428 -6.957 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT A 17 60.534 1.433 -7.373 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT A 17 60.974 2.301 -7.644 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT A 17 61.054 0.569 -7.417 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT A 17 58.528 2.646 -6.895 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT A 17 58.978 3.597 -7.181 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT A 17 55.155 0.770 -4.230 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT A 17 55.989 0.121 -3.955 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT A 17 53.901 0.125 -4.124 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT A 17 53.427 0.288 -4.940 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT A 17 55.182 2.057 -3.416 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT A 17 56.195 2.396 -3.199 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT A 17 54.538 1.910 -2.156 1.00 0.00 A X-PLOR>ATOM 551 P URI A 18 55.372 1.374 -0.892 1.00 0.00 A X-PLOR>ATOM 552 O1P URI A 18 54.397 1.056 0.182 1.00 0.00 A X-PLOR>ATOM 553 O2P URI A 18 56.475 2.331 -0.621 1.00 0.00 A X-PLOR>ATOM 554 O5' URI A 18 56.010 0.007 -1.402 1.00 0.00 A X-PLOR>ATOM 555 C5' URI A 18 56.120 -1.118 -0.535 1.00 0.00 A X-PLOR>ATOM 556 H5' URI A 18 56.684 -1.910 -1.029 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI A 18 55.128 -1.491 -0.286 1.00 0.00 A X-PLOR>ATOM 558 C4' URI A 18 56.829 -0.724 0.739 1.00 0.00 A X-PLOR>ATOM 559 H4' URI A 18 56.331 0.164 1.131 1.00 0.00 A X-PLOR>ATOM 560 O4' URI A 18 56.806 -1.857 1.651 1.00 0.00 A X-PLOR>ATOM 561 C1' URI A 18 58.125 -2.304 1.896 1.00 0.00 A X-PLOR>ATOM 562 H1' URI A 18 58.399 -1.959 2.893 1.00 0.00 A X-PLOR>ATOM 563 N1 URI A 18 58.124 -3.773 1.904 1.00 0.00 A X-PLOR>ATOM 564 C6 URI A 18 57.041 -4.488 1.447 1.00 0.00 A X-PLOR>ATOM 565 H6 URI A 18 56.171 -3.946 1.076 1.00 0.00 A X-PLOR>ATOM 566 C2 URI A 18 59.250 -4.412 2.385 1.00 0.00 A X-PLOR>ATOM 567 O2 URI A 18 60.226 -3.809 2.799 1.00 0.00 A X-PLOR>ATOM 568 N3 URI A 18 59.193 -5.784 2.365 1.00 0.00 A X-PLOR>ATOM 569 H3 URI A 18 60.005 -6.274 2.711 1.00 0.00 A X-PLOR>ATOM 570 C4 URI A 18 58.145 -6.563 1.922 1.00 0.00 A X-PLOR>ATOM 571 O4 URI A 18 58.242 -7.790 1.963 1.00 0.00 A X-PLOR>ATOM 572 C5 URI A 18 57.018 -5.825 1.441 1.00 0.00 A X-PLOR>ATOM 573 H5 URI A 18 56.139 -6.353 1.071 1.00 0.00 A X-PLOR>ATOM 574 C2' URI A 18 59.008 -1.693 0.811 1.00 0.00 A X-PLOR>ATOM 575 H2' URI A 18 59.008 -2.299 -0.097 1.00 0.00 A X-PLOR>ATOM 576 O2' URI A 18 60.304 -1.498 1.342 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI A 18 60.631 -2.356 1.616 1.00 0.00 A X-PLOR>ATOM 578 C3' URI A 18 58.302 -0.365 0.573 1.00 0.00 A X-PLOR>ATOM 579 H3' URI A 18 58.508 0.048 -0.414 1.00 0.00 A X-PLOR>ATOM 580 O3' URI A 18 58.704 0.630 1.507 1.00 0.00 A X-PLOR>ATOM 581 P GUA A 19 59.360 1.999 0.979 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA A 19 59.165 3.021 2.039 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA A 19 58.858 2.261 -0.394 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA A 19 60.917 1.671 0.890 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA A 19 61.765 2.387 -0.003 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA A 19 61.455 3.432 -0.047 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA A 19 61.699 1.956 -1.001 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA A 19 63.197 2.314 0.469 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA A 19 63.574 3.336 0.537 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA A 19 63.231 1.595 1.734 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA A 19 63.995 0.415 1.594 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA A 19 64.966 0.605 2.053 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA A 19 63.339 -0.650 2.345 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA A 19 62.577 -0.502 3.480 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA A 19 62.299 0.663 4.103 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA A 19 61.540 0.485 5.173 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA A 19 61.168 1.539 5.912 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA A 19 61.466 2.469 5.653 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA A 19 60.588 1.404 6.728 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA A 19 61.090 -0.742 5.597 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA A 19 60.516 -0.766 6.427 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA A 19 61.364 -1.955 4.971 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA A 19 60.908 -3.006 5.439 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA A 19 62.177 -1.778 3.821 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA A 19 62.676 -2.708 2.919 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA A 19 63.357 -1.995 2.065 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA A 19 63.882 -2.419 1.222 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA A 19 64.110 0.140 0.098 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA A 19 63.241 -0.403 -0.281 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA A 19 65.329 -0.535 -0.146 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA A 19 65.657 -0.232 -0.992 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA A 19 64.144 1.558 -0.457 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA A 19 63.820 1.610 -1.496 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA A 19 65.454 2.113 -0.427 1.00 0.00 A X-PLOR>ATOM 615 P CYT A 20 66.456 1.855 -1.656 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT A 20 67.092 3.155 -1.992 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT A 20 65.722 1.105 -2.707 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT A 20 67.574 0.897 -1.048 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT A 20 68.955 1.242 -1.125 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT A 20 69.076 2.146 -1.722 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT A 20 69.512 0.431 -1.592 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT A 20 69.507 1.483 0.259 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT A 20 70.423 0.897 0.355 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT A 20 69.710 2.912 0.435 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT A 20 68.797 3.414 1.391 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT A 20 69.374 3.673 2.279 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT A 20 68.204 4.650 0.858 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT A 20 68.708 5.238 -0.268 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT A 20 69.561 4.787 -0.776 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT A 20 67.114 5.215 1.522 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT A 20 66.679 4.659 2.542 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT A 20 66.561 6.351 1.037 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT A 20 67.059 6.918 -0.064 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT A 20 66.481 8.036 -0.508 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT A 20 66.833 8.491 -1.338 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT A 20 65.692 8.429 -0.014 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT A 20 68.172 6.362 -0.761 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT A 20 68.570 6.834 -1.659 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT A 20 67.772 2.316 1.671 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT A 20 66.922 2.374 0.990 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT A 20 67.391 2.394 3.031 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT A 20 67.744 1.619 3.470 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT A 20 68.594 1.060 1.403 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT A 20 67.975 0.207 1.128 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT A 20 69.342 0.652 2.541 1.00 0.00 A X-PLOR>ATOM 646 P CYT A 21 70.028 -0.801 2.561 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT A 21 69.643 -1.491 1.304 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT A 21 69.733 -1.440 3.869 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT A 21 71.589 -0.491 2.496 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT A 21 72.413 -0.645 3.647 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT A 21 72.458 -1.698 3.930 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT A 21 71.999 -0.072 4.476 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT A 21 73.809 -0.149 3.357 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT A 21 74.295 0.049 4.313 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT A 21 74.497 -1.144 2.550 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT A 21 74.710 -0.640 1.245 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT A 21 75.780 -0.452 1.146 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT A 21 74.341 -1.686 0.280 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT A 21 75.006 -1.811 -0.908 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT A 21 75.820 -1.124 -1.144 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT A 21 73.295 -2.555 0.598 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT A 21 72.709 -2.416 1.681 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT A 21 72.949 -3.523 -0.282 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT A 21 73.606 -3.638 -1.439 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT A 21 73.232 -4.609 -2.276 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT A 21 73.708 -4.725 -3.159 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT A 21 72.475 -5.229 -2.025 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT A 21 74.676 -2.764 -1.789 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT A 21 75.205 -2.867 -2.737 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT A 21 73.887 0.639 1.112 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT A 21 72.870 0.432 0.772 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT A 21 74.578 1.532 0.260 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT A 21 74.995 2.190 0.817 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT A 21 73.036 1.793 2.760 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT A 21 73.883 1.142 2.550 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT A 21 75.050 1.905 2.863 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT A 21 75.440 1.519 3.650 1.00 0.00 A X-PLOR>END X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end X-PLOR> for $id in id (tag) loop fit ! Loop over residue tags. X-PLOR> X-PLOR> ! LSQ fitting using known coordinates. X-PLOR> coordinates fit selection=(byresidue (id $id) and not store1) end X-PLOR> X-PLOR> ! Store fitted template coordinates for this residue. X-PLOR> coordinates copy selection=(byresidue (id $id)) end X-PLOR> X-PLOR> end loop fit X-PLOR> set echo=on message=all end X-PLOR> X-PLOR> coordinates swap end X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> if ($image=1) then X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR> X-PLOR>! Establish the correct handedness of the structure. X-PLOR> X-PLOR>energy end --------------- cycle= 1 -------------------------------------------------- | Etotal =7844.890 grad(E)=217.667 E(BOND)=2093.338 E(ANGL)=3016.610 | | E(DIHE)=0.000 E(IMPR)=825.270 E(VDW )=70.242 E(CDIH)=261.399 | | E(NOE )=1457.217 E(PLAN)=120.815 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 7844.89 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18767 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =26990.813 grad(E)=197.965 E(BOND)=2558.375 E(ANGL)=5904.401 | | E(DIHE)=0.000 E(IMPR)=1820.648 E(VDW )=192.337 E(CDIH)=1308.171 | | E(NOE )=14789.200 E(PLAN)=417.681 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 26990.8 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10379 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24149.708 E(kin)=6102.355 temperature=3023.973 | | Etotal =18047.354 grad(E)=329.670 E(BOND)=2093.338 E(ANGL)=3016.610 | | E(DIHE)=0.000 E(IMPR)=825.270 E(VDW )=78.152 E(CDIH)=10455.952 | | E(NOE )=1457.217 E(PLAN)=120.815 | ------------------------------------------------------------------------------- NBONDS: found 10375 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10406 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10350 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10359 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=16747.674 E(kin)=6391.665 temperature=3167.338 | | Etotal =10356.009 grad(E)=203.849 E(BOND)=2029.074 E(ANGL)=3962.500 | | E(DIHE)=0.000 E(IMPR)=1234.651 E(VDW )=69.063 E(CDIH)=972.033 | | E(NOE )=1942.717 E(PLAN)=145.971 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07367 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10368 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16755.390 E(kin)=6391.665 temperature=3167.338 | | Etotal =10363.725 grad(E)=203.849 E(BOND)=2029.074 E(ANGL)=3962.500 | | E(DIHE)=0.000 E(IMPR)=1234.651 E(VDW )=76.779 E(CDIH)=972.033 | | E(NOE )=1942.717 E(PLAN)=145.971 | ------------------------------------------------------------------------------- NBONDS: found 10363 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10252 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 9984 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15900.994 E(kin)=5817.158 temperature=2882.646 | | Etotal =10083.835 grad(E)=206.953 E(BOND)=1923.883 E(ANGL)=3473.473 | | E(DIHE)=0.000 E(IMPR)=1399.736 E(VDW )=73.206 E(CDIH)=852.778 | | E(NOE )=2189.595 E(PLAN)=171.165 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994016 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9987 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15909.193 E(kin)=5817.158 temperature=2882.646 | | Etotal =10092.035 grad(E)=206.953 E(BOND)=1923.883 E(ANGL)=3473.473 | | E(DIHE)=0.000 E(IMPR)=1399.736 E(VDW )=81.405 E(CDIH)=852.778 | | E(NOE )=2189.595 E(PLAN)=171.165 | ------------------------------------------------------------------------------- NBONDS: found 9922 intra-atom interactions NBONDS: found 9838 intra-atom interactions NBONDS: found 9804 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9626 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9528 intra-atom interactions NBONDS: found 9485 intra-atom interactions NBONDS: found 9439 intra-atom interactions NBONDS: found 9436 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15091.775 E(kin)=5741.208 temperature=2845.010 | | Etotal =9350.567 grad(E)=193.578 E(BOND)=1832.307 E(ANGL)=3373.122 | | E(DIHE)=0.000 E(IMPR)=1482.420 E(VDW )=67.658 E(CDIH)=435.304 | | E(NOE )=2078.329 E(PLAN)=81.426 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998249 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9396 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15099.283 E(kin)=5741.208 temperature=2845.010 | | Etotal =9358.076 grad(E)=193.579 E(BOND)=1832.307 E(ANGL)=3373.122 | | E(DIHE)=0.000 E(IMPR)=1482.420 E(VDW )=75.167 E(CDIH)=435.304 | | E(NOE )=2078.329 E(PLAN)=81.426 | ------------------------------------------------------------------------------- NBONDS: found 9389 intra-atom interactions NBONDS: found 9276 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9278 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9253 intra-atom interactions NBONDS: found 9219 intra-atom interactions NBONDS: found 9213 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 8986 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14742.712 E(kin)=5628.009 temperature=2788.915 | | Etotal =9114.704 grad(E)=198.893 E(BOND)=1900.695 E(ANGL)=3059.088 | | E(DIHE)=0.000 E(IMPR)=956.226 E(VDW )=58.403 E(CDIH)=433.811 | | E(NOE )=2661.252 E(PLAN)=45.230 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996041 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8967 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14749.068 E(kin)=5628.009 temperature=2788.915 | | Etotal =9121.059 grad(E)=198.893 E(BOND)=1900.695 E(ANGL)=3059.088 | | E(DIHE)=0.000 E(IMPR)=956.226 E(VDW )=64.759 E(CDIH)=433.811 | | E(NOE )=2661.252 E(PLAN)=45.230 | ------------------------------------------------------------------------------- NBONDS: found 8971 intra-atom interactions NBONDS: found 8985 intra-atom interactions NBONDS: found 8925 intra-atom interactions NBONDS: found 8908 intra-atom interactions NBONDS: found 8893 intra-atom interactions NBONDS: found 8863 intra-atom interactions NBONDS: found 8861 intra-atom interactions NBONDS: found 8853 intra-atom interactions NBONDS: found 8842 intra-atom interactions NBONDS: found 8788 intra-atom interactions NBONDS: found 8759 intra-atom interactions NBONDS: found 8746 intra-atom interactions NBONDS: found 8708 intra-atom interactions NBONDS: found 8666 intra-atom interactions NBONDS: found 8690 intra-atom interactions NBONDS: found 8698 intra-atom interactions NBONDS: found 8674 intra-atom interactions NBONDS: found 8646 intra-atom interactions NBONDS: found 8624 intra-atom interactions NBONDS: found 8631 intra-atom interactions NBONDS: found 8603 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11803.194 E(kin)=5618.676 temperature=2784.290 | | Etotal =6184.518 grad(E)=177.986 E(BOND)=1426.936 E(ANGL)=2423.757 | | E(DIHE)=0.000 E(IMPR)=849.007 E(VDW )=58.419 E(CDIH)=144.909 | | E(NOE )=1185.846 E(PLAN)=95.644 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01247 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8619 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11809.561 E(kin)=5618.676 temperature=2784.290 | | Etotal =6190.885 grad(E)=177.987 E(BOND)=1426.936 E(ANGL)=2423.757 | | E(DIHE)=0.000 E(IMPR)=849.007 E(VDW )=64.785 E(CDIH)=144.909 | | E(NOE )=1185.846 E(PLAN)=95.644 | ------------------------------------------------------------------------------- NBONDS: found 8641 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8634 intra-atom interactions NBONDS: found 8590 intra-atom interactions NBONDS: found 8558 intra-atom interactions NBONDS: found 8513 intra-atom interactions NBONDS: found 8486 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8429 intra-atom interactions NBONDS: found 8405 intra-atom interactions NBONDS: found 8438 intra-atom interactions NBONDS: found 8434 intra-atom interactions NBONDS: found 8437 intra-atom interactions NBONDS: found 8374 intra-atom interactions NBONDS: found 8316 intra-atom interactions NBONDS: found 8317 intra-atom interactions NBONDS: found 8320 intra-atom interactions NBONDS: found 8332 intra-atom interactions NBONDS: found 8289 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10636.850 E(kin)=5740.111 temperature=2844.466 | | Etotal =4896.739 grad(E)=162.865 E(BOND)=1211.337 E(ANGL)=2033.818 | | E(DIHE)=0.000 E(IMPR)=519.954 E(VDW )=55.347 E(CDIH)=76.406 | | E(NOE )=943.177 E(PLAN)=56.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05351 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8264 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10642.836 E(kin)=5740.111 temperature=2844.466 | | Etotal =4902.724 grad(E)=162.867 E(BOND)=1211.337 E(ANGL)=2033.818 | | E(DIHE)=0.000 E(IMPR)=519.954 E(VDW )=61.333 E(CDIH)=76.406 | | E(NOE )=943.177 E(PLAN)=56.700 | ------------------------------------------------------------------------------- NBONDS: found 8236 intra-atom interactions NBONDS: found 8259 intra-atom interactions NBONDS: found 8251 intra-atom interactions NBONDS: found 8263 intra-atom interactions NBONDS: found 8229 intra-atom interactions NBONDS: found 8243 intra-atom interactions NBONDS: found 8254 intra-atom interactions NBONDS: found 8233 intra-atom interactions NBONDS: found 8226 intra-atom interactions NBONDS: found 8185 intra-atom interactions NBONDS: found 8170 intra-atom interactions NBONDS: found 8115 intra-atom interactions NBONDS: found 8106 intra-atom interactions NBONDS: found 8097 intra-atom interactions NBONDS: found 8068 intra-atom interactions NBONDS: found 8061 intra-atom interactions NBONDS: found 8097 intra-atom interactions NBONDS: found 8101 intra-atom interactions NBONDS: found 8095 intra-atom interactions NBONDS: found 8111 intra-atom interactions NBONDS: found 8125 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10026.226 E(kin)=5286.787 temperature=2619.825 | | Etotal =4739.439 grad(E)=161.498 E(BOND)=1268.145 E(ANGL)=1933.632 | | E(DIHE)=0.000 E(IMPR)=475.469 E(VDW )=49.549 E(CDIH)=81.813 | | E(NOE )=901.078 E(PLAN)=29.753 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988613 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8130 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10031.487 E(kin)=5286.787 temperature=2619.825 | | Etotal =4744.700 grad(E)=161.499 E(BOND)=1268.145 E(ANGL)=1933.632 | | E(DIHE)=0.000 E(IMPR)=475.469 E(VDW )=54.810 E(CDIH)=81.813 | | E(NOE )=901.078 E(PLAN)=29.753 | ------------------------------------------------------------------------------- NBONDS: found 8121 intra-atom interactions NBONDS: found 8119 intra-atom interactions NBONDS: found 8108 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8117 intra-atom interactions NBONDS: found 8130 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8199 intra-atom interactions NBONDS: found 8230 intra-atom interactions NBONDS: found 8246 intra-atom interactions NBONDS: found 8275 intra-atom interactions NBONDS: found 8251 intra-atom interactions NBONDS: found 8240 intra-atom interactions NBONDS: found 8281 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9866.755 E(kin)=5497.250 temperature=2724.118 | | Etotal =4369.504 grad(E)=151.186 E(BOND)=1145.624 E(ANGL)=1862.334 | | E(DIHE)=0.000 E(IMPR)=524.446 E(VDW )=54.246 E(CDIH)=23.947 | | E(NOE )=711.186 E(PLAN)=47.722 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04774 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8276 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9872.490 E(kin)=5497.250 temperature=2724.118 | | Etotal =4375.240 grad(E)=151.187 E(BOND)=1145.624 E(ANGL)=1862.334 | | E(DIHE)=0.000 E(IMPR)=524.446 E(VDW )=59.981 E(CDIH)=23.947 | | E(NOE )=711.186 E(PLAN)=47.722 | ------------------------------------------------------------------------------- NBONDS: found 8307 intra-atom interactions NBONDS: found 8328 intra-atom interactions NBONDS: found 8357 intra-atom interactions NBONDS: found 8361 intra-atom interactions NBONDS: found 8375 intra-atom interactions NBONDS: found 8371 intra-atom interactions NBONDS: found 8317 intra-atom interactions NBONDS: found 8318 intra-atom interactions NBONDS: found 8264 intra-atom interactions NBONDS: found 8213 intra-atom interactions NBONDS: found 8201 intra-atom interactions NBONDS: found 8126 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10002.801 E(kin)=5206.740 temperature=2580.158 | | Etotal =4796.060 grad(E)=159.176 E(BOND)=1283.625 E(ANGL)=1990.208 | | E(DIHE)=0.000 E(IMPR)=560.940 E(VDW )=57.319 E(CDIH)=44.620 | | E(NOE )=803.140 E(PLAN)=56.208 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01183 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8152 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10008.871 E(kin)=5206.740 temperature=2580.158 | | Etotal =4802.130 grad(E)=159.176 E(BOND)=1283.625 E(ANGL)=1990.208 | | E(DIHE)=0.000 E(IMPR)=560.940 E(VDW )=63.389 E(CDIH)=44.620 | | E(NOE )=803.140 E(PLAN)=56.208 | ------------------------------------------------------------------------------- NBONDS: found 8172 intra-atom interactions NBONDS: found 8158 intra-atom interactions NBONDS: found 8120 intra-atom interactions NBONDS: found 8119 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8108 intra-atom interactions NBONDS: found 8126 intra-atom interactions NBONDS: found 8073 intra-atom interactions NBONDS: found 8089 intra-atom interactions NBONDS: found 8058 intra-atom interactions NBONDS: found 8009 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9838.295 E(kin)=5049.308 temperature=2502.144 | | Etotal =4788.987 grad(E)=158.924 E(BOND)=1351.783 E(ANGL)=1975.486 | | E(DIHE)=0.000 E(IMPR)=523.162 E(VDW )=52.175 E(CDIH)=24.117 | | E(NOE )=823.866 E(PLAN)=38.397 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00086 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7988 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9843.695 E(kin)=5049.308 temperature=2502.144 | | Etotal =4794.387 grad(E)=158.925 E(BOND)=1351.783 E(ANGL)=1975.486 | | E(DIHE)=0.000 E(IMPR)=523.162 E(VDW )=57.576 E(CDIH)=24.117 | | E(NOE )=823.866 E(PLAN)=38.397 | ------------------------------------------------------------------------------- NBONDS: found 8026 intra-atom interactions NBONDS: found 8018 intra-atom interactions NBONDS: found 7999 intra-atom interactions NBONDS: found 7978 intra-atom interactions NBONDS: found 7941 intra-atom interactions NBONDS: found 7910 intra-atom interactions NBONDS: found 7874 intra-atom interactions NBONDS: found 7847 intra-atom interactions NBONDS: found 7844 intra-atom interactions NBONDS: found 7847 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9715.483 E(kin)=5262.796 temperature=2607.936 | | Etotal =4452.687 grad(E)=151.541 E(BOND)=1249.290 E(ANGL)=1750.009 | | E(DIHE)=0.000 E(IMPR)=461.558 E(VDW )=46.051 E(CDIH)=43.751 | | E(NOE )=857.794 E(PLAN)=44.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06446 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7790 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9720.110 E(kin)=5262.796 temperature=2607.936 | | Etotal =4457.314 grad(E)=151.542 E(BOND)=1249.290 E(ANGL)=1750.009 | | E(DIHE)=0.000 E(IMPR)=461.558 E(VDW )=50.678 E(CDIH)=43.751 | | E(NOE )=857.794 E(PLAN)=44.234 | ------------------------------------------------------------------------------- NBONDS: found 7780 intra-atom interactions NBONDS: found 7788 intra-atom interactions NBONDS: found 7772 intra-atom interactions NBONDS: found 7743 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7735 intra-atom interactions NBONDS: found 7763 intra-atom interactions NBONDS: found 7787 intra-atom interactions NBONDS: found 7736 intra-atom interactions NBONDS: found 7695 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9343.040 E(kin)=4968.923 temperature=2462.310 | | Etotal =4374.117 grad(E)=156.708 E(BOND)=1271.475 E(ANGL)=1780.752 | | E(DIHE)=0.000 E(IMPR)=486.150 E(VDW )=37.448 E(CDIH)=33.571 | | E(NOE )=727.064 E(PLAN)=37.657 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02596 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7708 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9346.621 E(kin)=4968.923 temperature=2462.310 | | Etotal =4377.698 grad(E)=156.709 E(BOND)=1271.475 E(ANGL)=1780.752 | | E(DIHE)=0.000 E(IMPR)=486.150 E(VDW )=41.029 E(CDIH)=33.571 | | E(NOE )=727.064 E(PLAN)=37.657 | ------------------------------------------------------------------------------- NBONDS: found 7710 intra-atom interactions NBONDS: found 7726 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7732 intra-atom interactions NBONDS: found 7728 intra-atom interactions NBONDS: found 7755 intra-atom interactions NBONDS: found 7810 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7872 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9418.542 E(kin)=4816.372 temperature=2386.715 | | Etotal =4602.170 grad(E)=157.603 E(BOND)=1285.820 E(ANGL)=1882.916 | | E(DIHE)=0.000 E(IMPR)=551.781 E(VDW )=48.068 E(CDIH)=32.642 | | E(NOE )=761.780 E(PLAN)=39.164 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01562 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7878 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9423.204 E(kin)=4816.372 temperature=2386.715 | | Etotal =4606.832 grad(E)=157.604 E(BOND)=1285.820 E(ANGL)=1882.916 | | E(DIHE)=0.000 E(IMPR)=551.781 E(VDW )=52.729 E(CDIH)=32.642 | | E(NOE )=761.780 E(PLAN)=39.164 | ------------------------------------------------------------------------------- NBONDS: found 7874 intra-atom interactions NBONDS: found 7893 intra-atom interactions NBONDS: found 7963 intra-atom interactions NBONDS: found 8028 intra-atom interactions NBONDS: found 8018 intra-atom interactions NBONDS: found 8050 intra-atom interactions NBONDS: found 8103 intra-atom interactions NBONDS: found 8099 intra-atom interactions NBONDS: found 8107 intra-atom interactions NBONDS: found 8159 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8951.754 E(kin)=4581.004 temperature=2270.080 | | Etotal =4370.749 grad(E)=157.429 E(BOND)=1202.653 E(ANGL)=1863.489 | | E(DIHE)=0.000 E(IMPR)=535.176 E(VDW )=74.402 E(CDIH)=30.269 | | E(NOE )=617.897 E(PLAN)=46.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986991 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8159 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8959.429 E(kin)=4581.004 temperature=2270.080 | | Etotal =4378.424 grad(E)=157.430 E(BOND)=1202.653 E(ANGL)=1863.489 | | E(DIHE)=0.000 E(IMPR)=535.176 E(VDW )=82.077 E(CDIH)=30.269 | | E(NOE )=617.897 E(PLAN)=46.864 | ------------------------------------------------------------------------------- NBONDS: found 8191 intra-atom interactions NBONDS: found 8207 intra-atom interactions NBONDS: found 8234 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8282 intra-atom interactions NBONDS: found 8259 intra-atom interactions NBONDS: found 8291 intra-atom interactions NBONDS: found 8334 intra-atom interactions NBONDS: found 8313 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8642.278 E(kin)=4648.632 temperature=2303.592 | | Etotal =3993.647 grad(E)=153.527 E(BOND)=1090.804 E(ANGL)=1725.505 | | E(DIHE)=0.000 E(IMPR)=433.573 E(VDW )=100.793 E(CDIH)=6.956 | | E(NOE )=581.380 E(PLAN)=54.637 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02382 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8307 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8652.882 E(kin)=4648.632 temperature=2303.592 | | Etotal =4004.250 grad(E)=153.528 E(BOND)=1090.804 E(ANGL)=1725.505 | | E(DIHE)=0.000 E(IMPR)=433.573 E(VDW )=111.396 E(CDIH)=6.956 | | E(NOE )=581.380 E(PLAN)=54.637 | ------------------------------------------------------------------------------- NBONDS: found 8288 intra-atom interactions NBONDS: found 8284 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8350 intra-atom interactions NBONDS: found 8319 intra-atom interactions NBONDS: found 8308 intra-atom interactions NBONDS: found 8268 intra-atom interactions NBONDS: found 8278 intra-atom interactions NBONDS: found 8314 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8545.580 E(kin)=4420.926 temperature=2190.754 | | Etotal =4124.654 grad(E)=156.783 E(BOND)=1178.551 E(ANGL)=1604.691 | | E(DIHE)=0.000 E(IMPR)=563.640 E(VDW )=134.646 E(CDIH)=18.004 | | E(NOE )=585.956 E(PLAN)=39.165 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995797 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8272 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8560.249 E(kin)=4420.926 temperature=2190.754 | | Etotal =4139.324 grad(E)=156.785 E(BOND)=1178.551 E(ANGL)=1604.691 | | E(DIHE)=0.000 E(IMPR)=563.640 E(VDW )=149.315 E(CDIH)=18.004 | | E(NOE )=585.956 E(PLAN)=39.165 | ------------------------------------------------------------------------------- NBONDS: found 8304 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8261 intra-atom interactions NBONDS: found 8250 intra-atom interactions NBONDS: found 8260 intra-atom interactions NBONDS: found 8223 intra-atom interactions NBONDS: found 8240 intra-atom interactions NBONDS: found 8184 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8522.809 E(kin)=4290.662 temperature=2126.203 | | Etotal =4232.147 grad(E)=161.206 E(BOND)=1173.499 E(ANGL)=1830.579 | | E(DIHE)=0.000 E(IMPR)=513.029 E(VDW )=121.582 E(CDIH)=17.701 | | E(NOE )=538.426 E(PLAN)=37.331 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988932 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8185 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8535.614 E(kin)=4290.662 temperature=2126.203 | | Etotal =4244.952 grad(E)=161.207 E(BOND)=1173.499 E(ANGL)=1830.579 | | E(DIHE)=0.000 E(IMPR)=513.029 E(VDW )=134.387 E(CDIH)=17.701 | | E(NOE )=538.426 E(PLAN)=37.331 | ------------------------------------------------------------------------------- NBONDS: found 8150 intra-atom interactions NBONDS: found 8165 intra-atom interactions NBONDS: found 8177 intra-atom interactions NBONDS: found 8131 intra-atom interactions NBONDS: found 8139 intra-atom interactions NBONDS: found 8100 intra-atom interactions NBONDS: found 8079 intra-atom interactions NBONDS: found 8033 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8481.980 E(kin)=4233.037 temperature=2097.648 | | Etotal =4248.943 grad(E)=153.444 E(BOND)=1200.637 E(ANGL)=1803.007 | | E(DIHE)=0.000 E(IMPR)=459.758 E(VDW )=99.403 E(CDIH)=22.986 | | E(NOE )=632.514 E(PLAN)=30.638 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998880 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8048 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8491.991 E(kin)=4233.037 temperature=2097.648 | | Etotal =4258.954 grad(E)=153.446 E(BOND)=1200.637 E(ANGL)=1803.007 | | E(DIHE)=0.000 E(IMPR)=459.758 E(VDW )=109.414 E(CDIH)=22.986 | | E(NOE )=632.514 E(PLAN)=30.638 | ------------------------------------------------------------------------------- NBONDS: found 8083 intra-atom interactions NBONDS: found 8130 intra-atom interactions NBONDS: found 8081 intra-atom interactions NBONDS: found 8080 intra-atom interactions NBONDS: found 8086 intra-atom interactions NBONDS: found 8101 intra-atom interactions NBONDS: found 8057 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8155.384 E(kin)=4053.474 temperature=2008.667 | | Etotal =4101.910 grad(E)=153.614 E(BOND)=1191.139 E(ANGL)=1670.393 | | E(DIHE)=0.000 E(IMPR)=464.225 E(VDW )=92.323 E(CDIH)=34.714 | | E(NOE )=614.577 E(PLAN)=34.539 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979837 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8032 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8164.621 E(kin)=4053.474 temperature=2008.667 | | Etotal =4111.147 grad(E)=153.614 E(BOND)=1191.139 E(ANGL)=1670.393 | | E(DIHE)=0.000 E(IMPR)=464.225 E(VDW )=101.561 E(CDIH)=34.714 | | E(NOE )=614.577 E(PLAN)=34.539 | ------------------------------------------------------------------------------- NBONDS: found 8034 intra-atom interactions NBONDS: found 7984 intra-atom interactions NBONDS: found 7968 intra-atom interactions NBONDS: found 7937 intra-atom interactions NBONDS: found 7938 intra-atom interactions NBONDS: found 7928 intra-atom interactions NBONDS: found 7954 intra-atom interactions NBONDS: found 7937 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7770.873 E(kin)=4054.924 temperature=2009.385 | | Etotal =3715.948 grad(E)=150.042 E(BOND)=1067.645 E(ANGL)=1652.357 | | E(DIHE)=0.000 E(IMPR)=406.946 E(VDW )=94.334 E(CDIH)=12.682 | | E(NOE )=443.912 E(PLAN)=38.073 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00469 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7941 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7780.303 E(kin)=4054.924 temperature=2009.385 | | Etotal =3725.378 grad(E)=150.044 E(BOND)=1067.645 E(ANGL)=1652.357 | | E(DIHE)=0.000 E(IMPR)=406.946 E(VDW )=103.764 E(CDIH)=12.682 | | E(NOE )=443.912 E(PLAN)=38.073 | ------------------------------------------------------------------------------- NBONDS: found 7874 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7853 intra-atom interactions NBONDS: found 7875 intra-atom interactions NBONDS: found 7848 intra-atom interactions NBONDS: found 7876 intra-atom interactions NBONDS: found 7859 intra-atom interactions NBONDS: found 7874 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7722.402 E(kin)=3990.476 temperature=1977.449 | | Etotal =3731.925 grad(E)=147.736 E(BOND)=1129.305 E(ANGL)=1547.049 | | E(DIHE)=0.000 E(IMPR)=404.762 E(VDW )=110.295 E(CDIH)=22.736 | | E(NOE )=484.737 E(PLAN)=33.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01408 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7869 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7733.511 E(kin)=3990.476 temperature=1977.449 | | Etotal =3743.035 grad(E)=147.741 E(BOND)=1129.305 E(ANGL)=1547.049 | | E(DIHE)=0.000 E(IMPR)=404.762 E(VDW )=121.404 E(CDIH)=22.736 | | E(NOE )=484.737 E(PLAN)=33.042 | ------------------------------------------------------------------------------- NBONDS: found 7870 intra-atom interactions NBONDS: found 7813 intra-atom interactions NBONDS: found 7770 intra-atom interactions NBONDS: found 7787 intra-atom interactions NBONDS: found 7773 intra-atom interactions NBONDS: found 7799 intra-atom interactions NBONDS: found 7807 intra-atom interactions NBONDS: found 7836 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7465.267 E(kin)=3724.146 temperature=1845.471 | | Etotal =3741.122 grad(E)=145.910 E(BOND)=1127.064 E(ANGL)=1582.441 | | E(DIHE)=0.000 E(IMPR)=407.579 E(VDW )=122.304 E(CDIH)=10.484 | | E(NOE )=467.048 E(PLAN)=24.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971300 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7844 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7477.607 E(kin)=3724.146 temperature=1845.471 | | Etotal =3753.461 grad(E)=145.913 E(BOND)=1127.064 E(ANGL)=1582.441 | | E(DIHE)=0.000 E(IMPR)=407.579 E(VDW )=134.644 E(CDIH)=10.484 | | E(NOE )=467.048 E(PLAN)=24.202 | ------------------------------------------------------------------------------- NBONDS: found 7778 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7798 intra-atom interactions NBONDS: found 7807 intra-atom interactions NBONDS: found 7821 intra-atom interactions NBONDS: found 7733 intra-atom interactions NBONDS: found 7682 intra-atom interactions NBONDS: found 7683 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7302.279 E(kin)=3834.457 temperature=1900.135 | | Etotal =3467.822 grad(E)=143.721 E(BOND)=995.481 E(ANGL)=1464.048 | | E(DIHE)=0.000 E(IMPR)=449.953 E(VDW )=91.930 E(CDIH)=38.969 | | E(NOE )=392.458 E(PLAN)=34.983 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02710 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7652 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7311.085 E(kin)=3834.457 temperature=1900.135 | | Etotal =3476.627 grad(E)=143.724 E(BOND)=995.481 E(ANGL)=1464.048 | | E(DIHE)=0.000 E(IMPR)=449.953 E(VDW )=100.736 E(CDIH)=38.969 | | E(NOE )=392.458 E(PLAN)=34.983 | ------------------------------------------------------------------------------- NBONDS: found 7639 intra-atom interactions NBONDS: found 7593 intra-atom interactions NBONDS: found 7549 intra-atom interactions NBONDS: found 7559 intra-atom interactions NBONDS: found 7572 intra-atom interactions NBONDS: found 7623 intra-atom interactions NBONDS: found 7620 intra-atom interactions NBONDS: found 7661 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7112.537 E(kin)=3773.408 temperature=1869.882 | | Etotal =3339.129 grad(E)=139.180 E(BOND)=966.213 E(ANGL)=1458.569 | | E(DIHE)=0.000 E(IMPR)=375.227 E(VDW )=85.448 E(CDIH)=11.195 | | E(NOE )=426.734 E(PLAN)=15.743 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03882 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7661 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7120.473 E(kin)=3773.408 temperature=1869.882 | | Etotal =3347.065 grad(E)=139.183 E(BOND)=966.213 E(ANGL)=1458.569 | | E(DIHE)=0.000 E(IMPR)=375.227 E(VDW )=93.384 E(CDIH)=11.195 | | E(NOE )=426.734 E(PLAN)=15.743 | ------------------------------------------------------------------------------- NBONDS: found 7658 intra-atom interactions NBONDS: found 7744 intra-atom interactions NBONDS: found 7747 intra-atom interactions NBONDS: found 7763 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7754 intra-atom interactions NBONDS: found 7739 intra-atom interactions NBONDS: found 7715 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6828.059 E(kin)=3435.602 temperature=1702.485 | | Etotal =3392.457 grad(E)=142.929 E(BOND)=973.419 E(ANGL)=1420.861 | | E(DIHE)=0.000 E(IMPR)=481.719 E(VDW )=108.542 E(CDIH)=11.170 | | E(NOE )=377.556 E(PLAN)=19.191 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972849 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7707 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6838.226 E(kin)=3435.602 temperature=1702.485 | | Etotal =3402.624 grad(E)=142.929 E(BOND)=973.419 E(ANGL)=1420.861 | | E(DIHE)=0.000 E(IMPR)=481.719 E(VDW )=118.709 E(CDIH)=11.170 | | E(NOE )=377.556 E(PLAN)=19.191 | ------------------------------------------------------------------------------- NBONDS: found 7677 intra-atom interactions NBONDS: found 7693 intra-atom interactions NBONDS: found 7678 intra-atom interactions NBONDS: found 7694 intra-atom interactions NBONDS: found 7720 intra-atom interactions NBONDS: found 7748 intra-atom interactions NBONDS: found 7754 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6759.670 E(kin)=3470.895 temperature=1719.974 | | Etotal =3288.775 grad(E)=141.441 E(BOND)=928.954 E(ANGL)=1350.605 | | E(DIHE)=0.000 E(IMPR)=477.697 E(VDW )=145.867 E(CDIH)=36.905 | | E(NOE )=325.716 E(PLAN)=23.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01175 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7787 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6773.973 E(kin)=3470.895 temperature=1719.974 | | Etotal =3303.078 grad(E)=141.442 E(BOND)=928.954 E(ANGL)=1350.605 | | E(DIHE)=0.000 E(IMPR)=477.697 E(VDW )=160.170 E(CDIH)=36.905 | | E(NOE )=325.716 E(PLAN)=23.031 | ------------------------------------------------------------------------------- NBONDS: found 7741 intra-atom interactions NBONDS: found 7752 intra-atom interactions NBONDS: found 7737 intra-atom interactions NBONDS: found 7750 intra-atom interactions NBONDS: found 7700 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7694 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6536.255 E(kin)=3443.498 temperature=1706.398 | | Etotal =3092.757 grad(E)=132.578 E(BOND)=894.026 E(ANGL)=1368.554 | | E(DIHE)=0.000 E(IMPR)=393.680 E(VDW )=142.510 E(CDIH)=4.948 | | E(NOE )=266.852 E(PLAN)=22.186 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03418 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7702 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6550.204 E(kin)=3443.498 temperature=1706.398 | | Etotal =3106.707 grad(E)=132.580 E(BOND)=894.026 E(ANGL)=1368.554 | | E(DIHE)=0.000 E(IMPR)=393.680 E(VDW )=156.460 E(CDIH)=4.948 | | E(NOE )=266.852 E(PLAN)=22.186 | ------------------------------------------------------------------------------- NBONDS: found 7751 intra-atom interactions NBONDS: found 7794 intra-atom interactions NBONDS: found 7803 intra-atom interactions NBONDS: found 7772 intra-atom interactions NBONDS: found 7789 intra-atom interactions NBONDS: found 7805 intra-atom interactions NBONDS: found 7759 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6398.862 E(kin)=3257.874 temperature=1614.413 | | Etotal =3140.988 grad(E)=133.477 E(BOND)=1002.130 E(ANGL)=1216.122 | | E(DIHE)=0.000 E(IMPR)=355.428 E(VDW )=153.830 E(CDIH)=25.527 | | E(NOE )=357.940 E(PLAN)=30.012 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00901 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7771 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6414.030 E(kin)=3257.874 temperature=1614.413 | | Etotal =3156.155 grad(E)=133.482 E(BOND)=1002.130 E(ANGL)=1216.122 | | E(DIHE)=0.000 E(IMPR)=355.428 E(VDW )=168.997 E(CDIH)=25.527 | | E(NOE )=357.940 E(PLAN)=30.012 | ------------------------------------------------------------------------------- NBONDS: found 7774 intra-atom interactions NBONDS: found 7770 intra-atom interactions NBONDS: found 7709 intra-atom interactions NBONDS: found 7689 intra-atom interactions NBONDS: found 7685 intra-atom interactions NBONDS: found 7665 intra-atom interactions NBONDS: found 7680 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6171.904 E(kin)=3121.040 temperature=1546.606 | | Etotal =3050.864 grad(E)=130.359 E(BOND)=904.196 E(ANGL)=1281.054 | | E(DIHE)=0.000 E(IMPR)=386.687 E(VDW )=141.060 E(CDIH)=27.509 | | E(NOE )=275.493 E(PLAN)=34.866 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997811 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7633 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6185.283 E(kin)=3121.040 temperature=1546.606 | | Etotal =3064.243 grad(E)=130.360 E(BOND)=904.196 E(ANGL)=1281.054 | | E(DIHE)=0.000 E(IMPR)=386.687 E(VDW )=154.438 E(CDIH)=27.509 | | E(NOE )=275.493 E(PLAN)=34.866 | ------------------------------------------------------------------------------- NBONDS: found 7565 intra-atom interactions NBONDS: found 7518 intra-atom interactions NBONDS: found 7525 intra-atom interactions NBONDS: found 7520 intra-atom interactions NBONDS: found 7493 intra-atom interactions NBONDS: found 7517 intra-atom interactions NBONDS: found 7553 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6064.558 E(kin)=3087.565 temperature=1530.018 | | Etotal =2976.994 grad(E)=129.440 E(BOND)=878.702 E(ANGL)=1236.890 | | E(DIHE)=0.000 E(IMPR)=455.115 E(VDW )=122.688 E(CDIH)=18.086 | | E(NOE )=231.398 E(PLAN)=34.115 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02001 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7553 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6076.091 E(kin)=3087.565 temperature=1530.018 | | Etotal =2988.527 grad(E)=129.439 E(BOND)=878.702 E(ANGL)=1236.890 | | E(DIHE)=0.000 E(IMPR)=455.115 E(VDW )=134.221 E(CDIH)=18.086 | | E(NOE )=231.398 E(PLAN)=34.115 | ------------------------------------------------------------------------------- NBONDS: found 7566 intra-atom interactions NBONDS: found 7590 intra-atom interactions NBONDS: found 7606 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7577 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7581 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5770.771 E(kin)=3006.665 temperature=1489.929 | | Etotal =2764.106 grad(E)=126.922 E(BOND)=808.620 E(ANGL)=1217.940 | | E(DIHE)=0.000 E(IMPR)=389.112 E(VDW )=103.165 E(CDIH)=5.243 | | E(NOE )=211.674 E(PLAN)=28.351 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02754 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7570 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5779.598 E(kin)=3006.665 temperature=1489.929 | | Etotal =2772.933 grad(E)=126.926 E(BOND)=808.620 E(ANGL)=1217.940 | | E(DIHE)=0.000 E(IMPR)=389.112 E(VDW )=111.991 E(CDIH)=5.243 | | E(NOE )=211.674 E(PLAN)=28.351 | ------------------------------------------------------------------------------- NBONDS: found 7520 intra-atom interactions NBONDS: found 7542 intra-atom interactions NBONDS: found 7535 intra-atom interactions NBONDS: found 7526 intra-atom interactions NBONDS: found 7505 intra-atom interactions NBONDS: found 7474 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5622.542 E(kin)=2740.458 temperature=1358.012 | | Etotal =2882.084 grad(E)=127.695 E(BOND)=793.520 E(ANGL)=1277.243 | | E(DIHE)=0.000 E(IMPR)=349.218 E(VDW )=108.657 E(CDIH)=21.254 | | E(NOE )=305.656 E(PLAN)=26.535 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970009 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7514 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5631.799 E(kin)=2740.458 temperature=1358.012 | | Etotal =2891.341 grad(E)=127.701 E(BOND)=793.520 E(ANGL)=1277.243 | | E(DIHE)=0.000 E(IMPR)=349.218 E(VDW )=117.914 E(CDIH)=21.254 | | E(NOE )=305.656 E(PLAN)=26.535 | ------------------------------------------------------------------------------- NBONDS: found 7489 intra-atom interactions NBONDS: found 7442 intra-atom interactions NBONDS: found 7422 intra-atom interactions NBONDS: found 7439 intra-atom interactions NBONDS: found 7443 intra-atom interactions NBONDS: found 7436 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5404.965 E(kin)=2658.407 temperature=1317.352 | | Etotal =2746.558 grad(E)=127.158 E(BOND)=823.641 E(ANGL)=1182.159 | | E(DIHE)=0.000 E(IMPR)=330.596 E(VDW )=102.799 E(CDIH)=16.095 | | E(NOE )=261.568 E(PLAN)=29.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975817 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5413.862 E(kin)=2658.407 temperature=1317.352 | | Etotal =2755.455 grad(E)=127.164 E(BOND)=823.641 E(ANGL)=1182.159 | | E(DIHE)=0.000 E(IMPR)=330.596 E(VDW )=111.696 E(CDIH)=16.095 | | E(NOE )=261.568 E(PLAN)=29.700 | ------------------------------------------------------------------------------- NBONDS: found 7446 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7430 intra-atom interactions NBONDS: found 7474 intra-atom interactions NBONDS: found 7492 intra-atom interactions NBONDS: found 7518 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5309.751 E(kin)=2649.966 temperature=1313.169 | | Etotal =2659.785 grad(E)=127.814 E(BOND)=764.718 E(ANGL)=1178.873 | | E(DIHE)=0.000 E(IMPR)=331.667 E(VDW )=117.551 E(CDIH)=21.838 | | E(NOE )=222.245 E(PLAN)=22.893 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01013 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7513 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5320.141 E(kin)=2649.966 temperature=1313.169 | | Etotal =2670.175 grad(E)=127.814 E(BOND)=764.718 E(ANGL)=1178.873 | | E(DIHE)=0.000 E(IMPR)=331.667 E(VDW )=127.941 E(CDIH)=21.838 | | E(NOE )=222.245 E(PLAN)=22.893 | ------------------------------------------------------------------------------- NBONDS: found 7520 intra-atom interactions NBONDS: found 7525 intra-atom interactions NBONDS: found 7536 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7563 intra-atom interactions NBONDS: found 7545 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5120.374 E(kin)=2559.361 temperature=1268.271 | | Etotal =2561.013 grad(E)=126.049 E(BOND)=767.932 E(ANGL)=1087.623 | | E(DIHE)=0.000 E(IMPR)=330.626 E(VDW )=119.534 E(CDIH)=3.563 | | E(NOE )=221.749 E(PLAN)=29.986 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01462 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7514 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5130.127 E(kin)=2559.361 temperature=1268.271 | | Etotal =2570.766 grad(E)=126.045 E(BOND)=767.932 E(ANGL)=1087.623 | | E(DIHE)=0.000 E(IMPR)=330.626 E(VDW )=129.287 E(CDIH)=3.563 | | E(NOE )=221.749 E(PLAN)=29.986 | ------------------------------------------------------------------------------- NBONDS: found 7489 intra-atom interactions NBONDS: found 7490 intra-atom interactions NBONDS: found 7427 intra-atom interactions NBONDS: found 7424 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7370 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4817.589 E(kin)=2431.143 temperature=1204.733 | | Etotal =2386.446 grad(E)=119.281 E(BOND)=738.337 E(ANGL)=1052.832 | | E(DIHE)=0.000 E(IMPR)=276.552 E(VDW )=79.125 E(CDIH)=7.978 | | E(NOE )=210.660 E(PLAN)=20.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00394 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7379 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4823.506 E(kin)=2431.143 temperature=1204.733 | | Etotal =2392.363 grad(E)=119.286 E(BOND)=738.337 E(ANGL)=1052.832 | | E(DIHE)=0.000 E(IMPR)=276.552 E(VDW )=85.043 E(CDIH)=7.978 | | E(NOE )=210.660 E(PLAN)=20.961 | ------------------------------------------------------------------------------- NBONDS: found 7413 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7497 intra-atom interactions NBONDS: found 7573 intra-atom interactions NBONDS: found 7649 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4739.217 E(kin)=2337.487 temperature=1158.323 | | Etotal =2401.730 grad(E)=119.155 E(BOND)=752.979 E(ANGL)=1011.557 | | E(DIHE)=0.000 E(IMPR)=278.569 E(VDW )=129.899 E(CDIH)=13.556 | | E(NOE )=196.547 E(PLAN)=18.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00724 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7664 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4749.407 E(kin)=2337.487 temperature=1158.323 | | Etotal =2411.920 grad(E)=119.152 E(BOND)=752.979 E(ANGL)=1011.557 | | E(DIHE)=0.000 E(IMPR)=278.569 E(VDW )=140.089 E(CDIH)=13.556 | | E(NOE )=196.547 E(PLAN)=18.623 | ------------------------------------------------------------------------------- NBONDS: found 7639 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7622 intra-atom interactions NBONDS: found 7622 intra-atom interactions NBONDS: found 7615 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4537.429 E(kin)=2238.102 temperature=1109.073 | | Etotal =2299.327 grad(E)=116.223 E(BOND)=675.256 E(ANGL)=1015.900 | | E(DIHE)=0.000 E(IMPR)=283.819 E(VDW )=111.308 E(CDIH)=5.398 | | E(NOE )=192.099 E(PLAN)=15.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00825 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7623 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4545.697 E(kin)=2238.102 temperature=1109.073 | | Etotal =2307.595 grad(E)=116.223 E(BOND)=675.256 E(ANGL)=1015.900 | | E(DIHE)=0.000 E(IMPR)=283.819 E(VDW )=119.576 E(CDIH)=5.398 | | E(NOE )=192.099 E(PLAN)=15.546 | ------------------------------------------------------------------------------- NBONDS: found 7623 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7634 intra-atom interactions NBONDS: found 7636 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4383.242 E(kin)=2152.578 temperature=1066.693 | | Etotal =2230.664 grad(E)=111.617 E(BOND)=613.169 E(ANGL)=989.918 | | E(DIHE)=0.000 E(IMPR)=229.716 E(VDW )=144.354 E(CDIH)=13.343 | | E(NOE )=214.876 E(PLAN)=25.287 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01590 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7646 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4394.754 E(kin)=2152.578 temperature=1066.693 | | Etotal =2242.176 grad(E)=111.624 E(BOND)=613.169 E(ANGL)=989.918 | | E(DIHE)=0.000 E(IMPR)=229.716 E(VDW )=155.866 E(CDIH)=13.343 | | E(NOE )=214.876 E(PLAN)=25.287 | ------------------------------------------------------------------------------- NBONDS: found 7633 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7660 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7622 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4216.032 E(kin)=1995.177 temperature=988.694 | | Etotal =2220.854 grad(E)=114.737 E(BOND)=631.474 E(ANGL)=1005.541 | | E(DIHE)=0.000 E(IMPR)=243.273 E(VDW )=120.093 E(CDIH)=11.807 | | E(NOE )=187.725 E(PLAN)=20.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988694 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7617 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4225.664 E(kin)=1995.177 temperature=988.694 | | Etotal =2230.486 grad(E)=114.741 E(BOND)=631.474 E(ANGL)=1005.541 | | E(DIHE)=0.000 E(IMPR)=243.273 E(VDW )=129.725 E(CDIH)=11.807 | | E(NOE )=187.725 E(PLAN)=20.942 | ------------------------------------------------------------------------------- NBONDS: found 7596 intra-atom interactions NBONDS: found 7547 intra-atom interactions NBONDS: found 7556 intra-atom interactions NBONDS: found 7557 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4026.366 E(kin)=1952.581 temperature=967.586 | | Etotal =2073.785 grad(E)=109.699 E(BOND)=583.394 E(ANGL)=884.369 | | E(DIHE)=0.000 E(IMPR)=280.685 E(VDW )=107.144 E(CDIH)=2.134 | | E(NOE )=183.215 E(PLAN)=32.843 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01851 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7542 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4034.111 E(kin)=1952.581 temperature=967.586 | | Etotal =2081.529 grad(E)=109.701 E(BOND)=583.394 E(ANGL)=884.369 | | E(DIHE)=0.000 E(IMPR)=280.685 E(VDW )=114.889 E(CDIH)=2.134 | | E(NOE )=183.215 E(PLAN)=32.843 | ------------------------------------------------------------------------------- NBONDS: found 7553 intra-atom interactions NBONDS: found 7582 intra-atom interactions NBONDS: found 7570 intra-atom interactions NBONDS: found 7571 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3747.982 E(kin)=1849.086 temperature=916.300 | | Etotal =1898.896 grad(E)=104.728 E(BOND)=564.926 E(ANGL)=852.197 | | E(DIHE)=0.000 E(IMPR)=196.988 E(VDW )=126.183 E(CDIH)=8.623 | | E(NOE )=129.605 E(PLAN)=20.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01811 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7521 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3757.559 E(kin)=1849.086 temperature=916.300 | | Etotal =1908.473 grad(E)=104.727 E(BOND)=564.926 E(ANGL)=852.197 | | E(DIHE)=0.000 E(IMPR)=196.988 E(VDW )=135.760 E(CDIH)=8.623 | | E(NOE )=129.605 E(PLAN)=20.372 | ------------------------------------------------------------------------------- NBONDS: found 7519 intra-atom interactions NBONDS: found 7522 intra-atom interactions NBONDS: found 7482 intra-atom interactions NBONDS: found 7490 intra-atom interactions NBONDS: found 7530 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3529.125 E(kin)=1714.650 temperature=849.681 | | Etotal =1814.476 grad(E)=102.503 E(BOND)=529.743 E(ANGL)=818.277 | | E(DIHE)=0.000 E(IMPR)=207.651 E(VDW )=124.957 E(CDIH)=1.964 | | E(NOE )=119.445 E(PLAN)=12.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999625 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7528 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3538.061 E(kin)=1714.650 temperature=849.681 | | Etotal =1823.412 grad(E)=102.500 E(BOND)=529.743 E(ANGL)=818.277 | | E(DIHE)=0.000 E(IMPR)=207.651 E(VDW )=133.893 E(CDIH)=1.964 | | E(NOE )=119.445 E(PLAN)=12.438 | ------------------------------------------------------------------------------- NBONDS: found 7521 intra-atom interactions NBONDS: found 7511 intra-atom interactions NBONDS: found 7501 intra-atom interactions NBONDS: found 7550 intra-atom interactions NBONDS: found 7534 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3375.080 E(kin)=1537.741 temperature=762.015 | | Etotal =1837.339 grad(E)=100.892 E(BOND)=530.861 E(ANGL)=809.839 | | E(DIHE)=0.000 E(IMPR)=186.626 E(VDW )=132.086 E(CDIH)=5.787 | | E(NOE )=156.381 E(PLAN)=15.759 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952519 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7516 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3384.851 E(kin)=1537.741 temperature=762.015 | | Etotal =1847.110 grad(E)=100.900 E(BOND)=530.861 E(ANGL)=809.839 | | E(DIHE)=0.000 E(IMPR)=186.626 E(VDW )=141.857 E(CDIH)=5.787 | | E(NOE )=156.381 E(PLAN)=15.759 | ------------------------------------------------------------------------------- NBONDS: found 7500 intra-atom interactions NBONDS: found 7499 intra-atom interactions NBONDS: found 7461 intra-atom interactions NBONDS: found 7478 intra-atom interactions NBONDS: found 7442 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3204.138 E(kin)=1501.769 temperature=744.190 | | Etotal =1702.369 grad(E)=97.986 E(BOND)=506.852 E(ANGL)=704.296 | | E(DIHE)=0.000 E(IMPR)=197.809 E(VDW )=118.524 E(CDIH)=6.350 | | E(NOE )=143.491 E(PLAN)=25.047 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992253 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7436 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3212.929 E(kin)=1501.769 temperature=744.190 | | Etotal =1711.159 grad(E)=97.983 E(BOND)=506.852 E(ANGL)=704.296 | | E(DIHE)=0.000 E(IMPR)=197.809 E(VDW )=127.314 E(CDIH)=6.350 | | E(NOE )=143.491 E(PLAN)=25.047 | ------------------------------------------------------------------------------- NBONDS: found 7414 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7474 intra-atom interactions NBONDS: found 7466 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3028.557 E(kin)=1414.041 temperature=700.717 | | Etotal =1614.516 grad(E)=95.782 E(BOND)=447.655 E(ANGL)=685.911 | | E(DIHE)=0.000 E(IMPR)=194.948 E(VDW )=151.165 E(CDIH)=4.041 | | E(NOE )=110.160 E(PLAN)=20.636 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00102 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7533 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3039.782 E(kin)=1414.041 temperature=700.717 | | Etotal =1625.740 grad(E)=95.790 E(BOND)=447.655 E(ANGL)=685.911 | | E(DIHE)=0.000 E(IMPR)=194.948 E(VDW )=162.390 E(CDIH)=4.041 | | E(NOE )=110.160 E(PLAN)=20.636 | ------------------------------------------------------------------------------- NBONDS: found 7529 intra-atom interactions NBONDS: found 7517 intra-atom interactions NBONDS: found 7508 intra-atom interactions NBONDS: found 7453 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2804.473 E(kin)=1340.208 temperature=664.129 | | Etotal =1464.265 grad(E)=89.596 E(BOND)=411.420 E(ANGL)=628.421 | | E(DIHE)=0.000 E(IMPR)=165.450 E(VDW )=136.098 E(CDIH)=3.390 | | E(NOE )=98.235 E(PLAN)=21.252 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02174 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7453 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2813.878 E(kin)=1340.208 temperature=664.129 | | Etotal =1473.670 grad(E)=89.611 E(BOND)=411.420 E(ANGL)=628.421 | | E(DIHE)=0.000 E(IMPR)=165.450 E(VDW )=145.502 E(CDIH)=3.390 | | E(NOE )=98.235 E(PLAN)=21.252 | ------------------------------------------------------------------------------- NBONDS: found 7477 intra-atom interactions NBONDS: found 7452 intra-atom interactions NBONDS: found 7401 intra-atom interactions NBONDS: found 7336 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2592.679 E(kin)=1255.075 temperature=621.942 | | Etotal =1337.605 grad(E)=86.636 E(BOND)=395.843 E(ANGL)=560.369 | | E(DIHE)=0.000 E(IMPR)=140.716 E(VDW )=134.963 E(CDIH)=5.411 | | E(NOE )=79.669 E(PLAN)=20.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03657 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7351 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2602.394 E(kin)=1255.075 temperature=621.942 | | Etotal =1347.319 grad(E)=86.634 E(BOND)=395.843 E(ANGL)=560.369 | | E(DIHE)=0.000 E(IMPR)=140.716 E(VDW )=144.678 E(CDIH)=5.411 | | E(NOE )=79.669 E(PLAN)=20.633 | ------------------------------------------------------------------------------- NBONDS: found 7340 intra-atom interactions NBONDS: found 7290 intra-atom interactions NBONDS: found 7297 intra-atom interactions NBONDS: found 7323 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2407.520 E(kin)=1097.471 temperature=543.843 | | Etotal =1310.049 grad(E)=84.339 E(BOND)=379.075 E(ANGL)=530.798 | | E(DIHE)=0.000 E(IMPR)=140.484 E(VDW )=145.240 E(CDIH)=7.490 | | E(NOE )=91.635 E(PLAN)=15.325 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988805 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7305 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2417.599 E(kin)=1097.471 temperature=543.843 | | Etotal =1320.128 grad(E)=84.351 E(BOND)=379.075 E(ANGL)=530.798 | | E(DIHE)=0.000 E(IMPR)=140.484 E(VDW )=155.319 E(CDIH)=7.490 | | E(NOE )=91.635 E(PLAN)=15.325 | ------------------------------------------------------------------------------- NBONDS: found 7295 intra-atom interactions NBONDS: found 7293 intra-atom interactions NBONDS: found 7293 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2261.635 E(kin)=1010.527 temperature=500.758 | | Etotal =1251.108 grad(E)=80.847 E(BOND)=350.546 E(ANGL)=524.549 | | E(DIHE)=0.000 E(IMPR)=118.001 E(VDW )=137.624 E(CDIH)=7.112 | | E(NOE )=96.786 E(PLAN)=16.491 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00152 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7284 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2271.690 E(kin)=1010.527 temperature=500.758 | | Etotal =1261.163 grad(E)=80.853 E(BOND)=350.546 E(ANGL)=524.549 | | E(DIHE)=0.000 E(IMPR)=118.001 E(VDW )=147.679 E(CDIH)=7.112 | | E(NOE )=96.786 E(PLAN)=16.491 | ------------------------------------------------------------------------------- NBONDS: found 7301 intra-atom interactions NBONDS: found 7316 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2058.360 E(kin)=879.783 temperature=435.970 | | Etotal =1178.577 grad(E)=77.237 E(BOND)=303.600 E(ANGL)=498.464 | | E(DIHE)=0.000 E(IMPR)=123.130 E(VDW )=154.205 E(CDIH)=6.425 | | E(NOE )=80.835 E(PLAN)=11.918 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968821 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7280 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2069.844 E(kin)=879.783 temperature=435.970 | | Etotal =1190.061 grad(E)=77.263 E(BOND)=303.600 E(ANGL)=498.464 | | E(DIHE)=0.000 E(IMPR)=123.130 E(VDW )=165.689 E(CDIH)=6.425 | | E(NOE )=80.835 E(PLAN)=11.918 | ------------------------------------------------------------------------------- NBONDS: found 7331 intra-atom interactions NBONDS: found 7304 intra-atom interactions NBONDS: found 7313 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1866.873 E(kin)=848.166 temperature=420.302 | | Etotal =1018.707 grad(E)=70.628 E(BOND)=257.715 E(ANGL)=411.174 | | E(DIHE)=0.000 E(IMPR)=97.818 E(VDW )=147.978 E(CDIH)=8.581 | | E(NOE )=81.301 E(PLAN)=14.141 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05075 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7311 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1876.813 E(kin)=848.166 temperature=420.302 | | Etotal =1028.647 grad(E)=70.619 E(BOND)=257.715 E(ANGL)=411.174 | | E(DIHE)=0.000 E(IMPR)=97.818 E(VDW )=157.918 E(CDIH)=8.581 | | E(NOE )=81.301 E(PLAN)=14.141 | ------------------------------------------------------------------------------- NBONDS: found 7314 intra-atom interactions NBONDS: found 7306 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1674.448 E(kin)=694.247 temperature=344.028 | | Etotal =980.202 grad(E)=69.804 E(BOND)=251.826 E(ANGL)=398.668 | | E(DIHE)=0.000 E(IMPR)=94.807 E(VDW )=161.039 E(CDIH)=2.129 | | E(NOE )=58.256 E(PLAN)=13.478 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982938 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7311 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1685.828 E(kin)=694.247 temperature=344.028 | | Etotal =991.582 grad(E)=69.811 E(BOND)=251.826 E(ANGL)=398.668 | | E(DIHE)=0.000 E(IMPR)=94.807 E(VDW )=172.419 E(CDIH)=2.129 | | E(NOE )=58.256 E(PLAN)=13.478 | ------------------------------------------------------------------------------- NBONDS: found 7316 intra-atom interactions NBONDS: found 7278 intra-atom interactions NBONDS: found 7311 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1476.285 E(kin)=617.580 temperature=306.037 | | Etotal =858.705 grad(E)=61.774 E(BOND)=200.938 E(ANGL)=345.014 | | E(DIHE)=0.000 E(IMPR)=87.074 E(VDW )=150.022 E(CDIH)=0.341 | | E(NOE )=64.343 E(PLAN)=10.974 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02012 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> evaluate ($bath=$bath - $tempstep) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10) then X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell drop=10 nstep=600 nprint=25 end POWELL: number of degrees of freedom= 2031 --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =361.819 grad(E)=8.906 E(BOND)=15.140 E(ANGL)=124.782 | | E(DIHE)=0.000 E(IMPR)=21.602 E(VDW )=146.092 E(CDIH)=0.199 | | E(NOE )=42.622 E(PLAN)=11.382 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =322.476 grad(E)=3.469 E(BOND)=9.353 E(ANGL)=106.378 | | E(DIHE)=0.000 E(IMPR)=14.269 E(VDW )=141.629 E(CDIH)=0.389 | | E(NOE )=39.361 E(PLAN)=11.097 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =309.607 grad(E)=3.205 E(BOND)=7.577 E(ANGL)=101.340 | | E(DIHE)=0.000 E(IMPR)=13.475 E(VDW )=138.505 E(CDIH)=0.519 | | E(NOE )=37.739 E(PLAN)=10.452 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =301.530 grad(E)=2.166 E(BOND)=6.922 E(ANGL)=98.428 | | E(DIHE)=0.000 E(IMPR)=13.057 E(VDW )=136.805 E(CDIH)=0.491 | | E(NOE )=35.855 E(PLAN)=9.972 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =296.981 grad(E)=2.051 E(BOND)=6.434 E(ANGL)=96.232 | | E(DIHE)=0.000 E(IMPR)=13.040 E(VDW )=135.753 E(CDIH)=0.696 | | E(NOE )=35.306 E(PLAN)=9.520 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =293.717 grad(E)=2.519 E(BOND)=6.243 E(ANGL)=94.560 | | E(DIHE)=0.000 E(IMPR)=12.510 E(VDW )=136.129 E(CDIH)=0.841 | | E(NOE )=34.027 E(PLAN)=9.407 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =291.595 grad(E)=1.455 E(BOND)=5.955 E(ANGL)=93.753 | | E(DIHE)=0.000 E(IMPR)=12.212 E(VDW )=135.802 E(CDIH)=0.783 | | E(NOE )=33.833 E(PLAN)=9.256 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =289.906 grad(E)=0.842 E(BOND)=5.816 E(ANGL)=92.702 | | E(DIHE)=0.000 E(IMPR)=12.069 E(VDW )=135.152 E(CDIH)=0.746 | | E(NOE )=34.359 E(PLAN)=9.062 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =288.486 grad(E)=1.133 E(BOND)=5.708 E(ANGL)=92.279 | | E(DIHE)=0.000 E(IMPR)=11.876 E(VDW )=134.262 E(CDIH)=0.755 | | E(NOE )=34.478 E(PLAN)=9.128 | ------------------------------------------------------------------------------- NBONDS: found 7305 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =287.172 grad(E)=0.812 E(BOND)=5.475 E(ANGL)=91.921 | | E(DIHE)=0.000 E(IMPR)=11.747 E(VDW )=133.893 E(CDIH)=0.788 | | E(NOE )=34.127 E(PLAN)=9.222 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =286.242 grad(E)=0.860 E(BOND)=5.530 E(ANGL)=91.166 | | E(DIHE)=0.000 E(IMPR)=11.453 E(VDW )=134.005 E(CDIH)=0.787 | | E(NOE )=34.093 E(PLAN)=9.207 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =285.241 grad(E)=1.469 E(BOND)=5.718 E(ANGL)=90.245 | | E(DIHE)=0.000 E(IMPR)=11.570 E(VDW )=134.156 E(CDIH)=0.742 | | E(NOE )=33.726 E(PLAN)=9.083 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =284.158 grad(E)=1.178 E(BOND)=5.595 E(ANGL)=90.082 | | E(DIHE)=0.000 E(IMPR)=11.518 E(VDW )=133.919 E(CDIH)=0.589 | | E(NOE )=33.635 E(PLAN)=8.820 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =283.024 grad(E)=1.053 E(BOND)=5.598 E(ANGL)=89.926 | | E(DIHE)=0.000 E(IMPR)=11.489 E(VDW )=133.250 E(CDIH)=0.500 | | E(NOE )=33.743 E(PLAN)=8.517 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =282.386 grad(E)=0.742 E(BOND)=5.598 E(ANGL)=89.868 | | E(DIHE)=0.000 E(IMPR)=11.333 E(VDW )=132.605 E(CDIH)=0.491 | | E(NOE )=33.987 E(PLAN)=8.503 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =281.839 grad(E)=0.502 E(BOND)=5.593 E(ANGL)=89.600 | | E(DIHE)=0.000 E(IMPR)=11.230 E(VDW )=132.655 E(CDIH)=0.530 | | E(NOE )=33.699 E(PLAN)=8.532 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =281.400 grad(E)=0.714 E(BOND)=5.552 E(ANGL)=89.429 | | E(DIHE)=0.000 E(IMPR)=11.172 E(VDW )=132.817 E(CDIH)=0.558 | | E(NOE )=33.271 E(PLAN)=8.601 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =280.880 grad(E)=0.978 E(BOND)=5.498 E(ANGL)=89.203 | | E(DIHE)=0.000 E(IMPR)=11.093 E(VDW )=133.135 E(CDIH)=0.580 | | E(NOE )=32.772 E(PLAN)=8.600 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =280.399 grad(E)=0.629 E(BOND)=5.451 E(ANGL)=89.113 | | E(DIHE)=0.000 E(IMPR)=11.081 E(VDW )=133.087 E(CDIH)=0.603 | | E(NOE )=32.502 E(PLAN)=8.561 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =279.930 grad(E)=0.743 E(BOND)=5.525 E(ANGL)=89.198 | | E(DIHE)=0.000 E(IMPR)=11.093 E(VDW )=132.754 E(CDIH)=0.595 | | E(NOE )=32.247 E(PLAN)=8.518 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =279.518 grad(E)=0.684 E(BOND)=5.461 E(ANGL)=89.157 | | E(DIHE)=0.000 E(IMPR)=11.108 E(VDW )=132.617 E(CDIH)=0.592 | | E(NOE )=32.146 E(PLAN)=8.436 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =279.116 grad(E)=0.490 E(BOND)=5.363 E(ANGL)=89.125 | | E(DIHE)=0.000 E(IMPR)=11.000 E(VDW )=132.399 E(CDIH)=0.621 | | E(NOE )=32.248 E(PLAN)=8.361 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =278.744 grad(E)=0.705 E(BOND)=5.307 E(ANGL)=89.118 | | E(DIHE)=0.000 E(IMPR)=11.058 E(VDW )=132.460 E(CDIH)=0.607 | | E(NOE )=31.893 E(PLAN)=8.301 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =278.307 grad(E)=0.699 E(BOND)=5.270 E(ANGL)=88.976 | | E(DIHE)=0.000 E(IMPR)=10.946 E(VDW )=132.160 E(CDIH)=0.550 | | E(NOE )=32.124 E(PLAN)=8.281 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.179961E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 116.263 110.500 5.763 4.503 445.032 Number of violations greater 5.000: 1 RMS deviation= 0.667 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.667412 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.322 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.322085 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.186054E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.105 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.105457 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.26995, angle 88.9759, dihedral 0, improper 10.9464, NOE 32.1239, c-dihedral 0.550161, planar 8.28057, VdW 132.16, total 278.307 RMSD: bond 1.799612E-03, angle 0.667412, dihedral 0, improper 0.322085, NOE 1.860545E-02, c-dihedral 0.105457 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 26990.8:7844.89 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 467.8632 s X-PLOR: entry time at 21:14:45 16-Aug-96 X-PLOR: exit time at 21:22:47 16-Aug-96